***** INTEGRATE ***** (VERSION January 10, 2014) 15-May-2014 NAME_TEMPLATE_OF_DATA_FRAMES=/dls/i04-1/data/2014/nt5073-16/BAZ2BA/BAZ2BA-x839/BAZ2BA-x839_2_????.cbf CBF DATA_RANGE= 1 1800 MINIMUM_VALID_PIXEL_VALUE= 0 OVERLOAD= 1048500 BACKGROUND_PIXEL= 6.00 SIGNAL_PIXEL= 3.00 MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0 MAXIMUM_ERROR_OF_SPINDLE_POSITION= 2.0 MINPK= 75.00000 PROFILE_FITTING= TRUE SPACE_GROUP_NUMBER= 20 UNIT_CELL_CONSTANTS= 83.50 96.76 57.97 90.000 90.000 90.000 ROTATION_AXIS= 0.99999 0.00446 0.00101 OSCILLATION_RANGE= 0.100000 DEGREES STARTING_ANGLE= 30.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.92000 ANGSTROM INCIDENT_BEAM_DIRECTION= 0.000800 -0.001383 1.086955 NUMBER OF DETECTOR SEGMENTS 1 NX= 1475 NY= 1679 QX= 0.17200 QY= 0.17200 ORGX= 732.15 ORGY= 841.07 DETECTOR_DISTANCE= 189.528 DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000 DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000 SEGMENT= 1 1475 1 1679 ! x1,x2,y1,y2 (pixel units) SEGMENT_ORGX= 0.00 SEGMENT_ORGY= 0.00 SEGMENT_DISTANCE= 0.00 DIRECTION_OF_SEGMENT_X-AXIS= 1.000000 0.000000 0.000000 DIRECTION_OF_SEGMENT_Y-AXIS= 0.000000 1.000000 0.000000 RESOLUTION RANGE RECORDED BY DETECTOR (ANGSTROM) 52.328 1.194 NUMBER OF TRUSTED DETECTOR PIXELS 2238121 MEAN CONTENTS OF TRUSTED PIXELS IN BACKGROUND TABLE 35.044 MEAN VALUE OF NON-XRAY BACKGROUND (OFFSET)= 0.00 NUMBER OF X-RAY COUNTS EQUIVALENT TO PIXEL CONTENTS IN A DATA IMAGE (PIXEL VALUE - OFFSET)/GAIN , WITH GAIN= 1.00 ****************************************************************************** PROCESSING OF IMAGES 1 ... 50 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1 0 0.683 2233221 0 2460 90 3 0.0416 0.1172 2 0 0.681 2232809 0 2439 97 0 0.0438 0.1181 3 0 0.681 2233159 0 2437 92 0 0.0402 0.1194 4 0 0.679 2233558 0 2457 82 4 0.0393 0.0937 5 0 0.679 2233129 0 2454 93 1 0.0380 0.1330 6 0 0.679 2233128 0 2448 88 0 0.0378 0.1299 7 0 0.679 2232679 0 2407 97 0 0.0409 0.1164 8 0 0.680 2232429 0 2404 99 1 0.0368 0.1173 9 0 0.681 2232307 0 2376 103 1 0.0379 0.1216 10 0 0.679 2233072 0 2363 89 1 0.0386 0.1048 11 0 0.680 2233170 0 2379 90 2 0.0393 0.1220 12 0 0.680 2233247 0 2381 87 1 0.0420 0.1205 13 0 0.680 2233531 0 2378 83 1 0.0390 0.1402 14 0 0.680 2233417 0 2371 83 1 0.0396 0.1283 15 0 0.680 2233193 0 2387 91 5 0.0388 0.1075 16 0 0.679 2233586 0 2403 78 1 0.0411 0.1243 17 0 0.679 2233397 0 2390 85 0 0.0400 0.1109 18 0 0.680 2232997 0 2419 92 1 0.0370 0.1128 19 0 0.679 2233733 0 2452 77 0 0.0370 0.1199 20 0 0.680 2233102 0 2465 87 0 0.0376 0.1310 21 0 0.679 2233127 0 2463 86 0 0.0390 0.1358 22 0 0.680 2232501 0 2418 99 1 0.0395 0.1274 23 0 0.681 2232267 0 2443 102 0 0.0401 0.1094 24 0 0.679 2232550 0 2450 97 0 0.0393 0.1090 25 0 0.679 2233256 0 2437 86 0 0.0410 0.1065 26 0 0.680 2233319 0 2445 86 1 0.0400 0.1125 27 0 0.680 2233501 0 2453 79 1 0.0413 0.1202 28 0 0.679 2233761 0 2428 74 1 0.0441 0.1127 29 0 0.679 2233467 0 2424 77 1 0.0444 0.1247 30 0 0.681 2233522 0 2415 78 0 0.0423 0.1213 31 0 0.681 2233851 0 2417 73 0 0.0437 0.1189 32 0 0.679 2233469 0 2420 79 0 0.0432 0.1137 33 0 0.678 2233284 0 2426 87 2 0.0396 0.1091 34 0 0.680 2233116 0 2393 89 3 0.0401 0.1051 35 0 0.679 2233280 0 2405 88 3 0.0427 0.1083 36 0 0.679 2233332 0 2419 87 2 0.0378 0.1064 37 0 0.679 2233806 0 2442 80 2 0.0392 0.1389 38 0 0.679 2233357 0 2429 89 2 0.0356 0.1173 39 0 0.680 2233241 0 2427 85 2 0.0414 0.1131 40 0 0.679 2232639 0 2425 95 7 0.0410 0.0994 41 0 0.679 2232640 0 2396 100 1 0.0387 0.1236 42 0 0.679 2233056 0 2366 92 3 0.0408 0.1310 43 0 0.679 2233240 0 2380 91 0 0.0372 0.1326 44 0 0.679 2232926 0 2382 93 2 0.0400 0.1250 45 0 0.679 2232926 0 2421 98 4 0.0388 0.1053 46 0 0.678 2233373 0 2426 87 2 0.0399 0.1108 47 0 0.679 2233156 0 2408 88 0 0.0389 0.1276 48 0 0.679 2232964 0 2408 91 1 0.0397 0.1094 49 0 0.678 2232896 0 2427 94 1 0.0408 0.0916 50 0 0.679 2233310 0 2437 91 1 0.0373 0.1099 1071 OUT OF 1115 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.46 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.513 97.080 57.860 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011974 0.010301 0.017283 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.174 2.438 23.250 COORDINATES OF UNIT CELL B-AXIS -15.356 85.151 44.022 COORDINATES OF UNIT CELL C-AXIS -13.363 -27.737 48.989 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.201 0.100 0.095 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1071 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 347 65 101 121 86 65 97 108 76 SIGMAB (degree) 0.045 0.045 0.045 0.049 0.051 0.051 0.048 0.046 0.046 SIGMAR (degree) 0.093 0.099 0.088 0.080 0.088 0.098 0.096 0.099 0.103 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1071 STRONG REFLECTIONS ***** 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 2 1 0 0 0 -1 0 1 3 7 5 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 3 2 0 0 0 -1 0 1 5 14 9 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 2 3 2 1 0 0 0 0 0 2 4 3 1 0 0 0 0 2 10 25 13 1 0 -1 0 0 3 22 45 21 3 0 0 0 0 2 16 39 19 2 0 -1 0 0 3 22 55 30 3 0 0 0 0 6 48100 46 4 0 0 0 0 3 36 78 32 3 0 0 0 0 1 6 15 9 1 0 0 0 0 2 14 33 16 2 0 0 0 0 1 12 29 12 1 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 1 2 2 0 0 -1 0 0 0 1 3 2 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 1 2 1 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 6 13 5 1 0 0 0 0 1 2 3 2 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 1 13 23 7 1 0 0 0 0 1 3 4 1 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 5 9 3 0 0 -1 0 0 0 1 2 1 0 0 -1 0 0 0 1 1 0 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 11910 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 51 ... 100 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 51 0 0.677 2233490 0 2457 87 1 0.0393 0.1232 52 0 0.679 2233798 0 2462 74 1 0.0372 0.1276 53 0 0.679 2233453 0 2467 85 2 0.0375 0.1279 54 0 0.678 2233133 0 2479 86 1 0.0364 0.1186 55 0 0.679 2232915 0 2482 90 2 0.0411 0.1076 56 0 0.677 2233123 0 2467 87 1 0.0417 0.1270 57 0 0.677 2233397 0 2439 88 3 0.0399 0.1166 58 0 0.678 2233898 0 2407 75 1 0.0370 0.1210 59 0 0.676 2233789 0 2423 73 3 0.0376 0.1106 60 0 0.677 2233707 0 2462 78 1 0.0379 0.1177 61 0 0.679 2233616 0 2486 78 0 0.0400 0.1219 62 0 0.677 2233511 0 2491 82 0 0.0405 0.1256 63 0 0.676 2232716 0 2480 95 1 0.0394 0.1186 64 0 0.677 2232825 0 2473 97 2 0.0403 0.1117 65 0 0.677 2233211 0 2467 89 3 0.0363 0.0956 66 0 0.677 2232757 0 2453 95 2 0.0381 0.1062 67 0 0.677 2232655 0 2487 96 0 0.0372 0.1150 68 0 0.677 2232496 0 2464 99 0 0.0372 0.1194 69 0 0.678 2232487 0 2440 104 2 0.0398 0.1143 70 0 0.678 2233300 0 2414 84 2 0.0373 0.1107 71 0 0.676 2233864 0 2393 75 2 0.0384 0.1025 72 0 0.677 2233775 0 2404 78 0 0.0382 0.1228 73 0 0.678 2234290 0 2401 66 1 0.0362 0.1175 74 0 0.677 2233956 0 2424 76 3 0.0403 0.1221 75 0 0.678 2233738 0 2416 78 3 0.0395 0.0965 76 0 0.678 2233132 0 2391 84 1 0.0406 0.0941 77 0 0.676 2233168 0 2412 90 1 0.0390 0.1065 78 0 0.677 2232732 0 2403 95 6 0.0433 0.0880 79 0 0.677 2233113 0 2415 90 2 0.0415 0.1229 80 0 0.678 2233953 0 2420 75 2 0.0407 0.1238 81 0 0.677 2234593 0 2408 62 1 0.0429 0.1073 82 0 0.678 2234646 0 2382 64 4 0.0391 0.1044 83 0 0.678 2234122 0 2374 68 3 0.0409 0.1001 84 0 0.676 2234181 0 2391 73 1 0.0447 0.1165 85 0 0.677 2234075 0 2386 78 0 0.0403 0.1235 86 0 0.677 2233715 0 2372 77 3 0.0373 0.1067 87 0 0.677 2233706 0 2391 77 0 0.0433 0.1057 88 0 0.677 2233704 0 2410 77 0 0.0386 0.1035 89 0 0.676 2233903 0 2437 71 1 0.0400 0.1045 90 0 0.677 2234031 0 2455 73 0 0.0446 0.1287 91 0 0.677 2233992 0 2457 75 0 0.0380 0.1091 92 0 0.677 2233508 0 2497 85 3 0.0420 0.0999 93 0 0.677 2233530 0 2468 84 2 0.0375 0.0985 94 0 0.676 2233693 0 2444 77 2 0.0420 0.1077 95 0 0.676 2233972 0 2478 74 2 0.0394 0.1120 96 0 0.676 2233830 0 2464 74 1 0.0396 0.1081 97 0 0.676 2233650 0 2462 80 3 0.0414 0.1067 98 0 0.677 2233690 0 2456 77 1 0.0391 0.1023 99 0 0.677 2233609 0 2433 78 1 0.0412 0.1063 100 0 0.677 2233572 0 2446 79 1 0.0407 0.1110 1063 OUT OF 1100 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.47 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.07 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.522 97.131 57.882 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011973 0.010295 0.017276 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.182 2.433 23.257 COORDINATES OF UNIT CELL B-AXIS -15.358 85.203 44.033 COORDINATES OF UNIT CELL C-AXIS -13.374 -27.739 49.010 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.194 0.104 0.097 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1063 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 343 63 101 121 87 64 96 111 76 SIGMAB (degree) 0.045 0.044 0.046 0.049 0.050 0.050 0.047 0.047 0.046 SIGMAR (degree) 0.091 0.098 0.088 0.078 0.087 0.098 0.093 0.095 0.100 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1063 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 1 1 2 1 0 0 0 0 0 1 3 6 5 1 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 2 3 2 0 0 0 0 0 1 3 11 8 1 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 0 3 4 2 0 0 0 0 0 2 9 24 14 2 0 0 0 0 3 23 44 20 2 0 0 0 0 2 20 40 20 2 0 0 0 0 2 18 49 29 3 0 -1 -1 0 5 47100 46 3 0 0 0 0 4 41 82 36 3 0 0 0 0 1 4 12 8 1 0 0 0 0 1 13 30 14 1 0 0 0 0 1 13 28 12 1 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 6 12 6 1 0 0 0 0 0 2 2 1 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 1 13 21 8 1 0 0 0 0 0 3 4 2 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 4 7 3 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11931 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 101 ... 150 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 101 0 0.677 2233577 0 2452 80 1 0.0399 0.1115 102 0 0.677 2233817 0 2478 78 1 0.0403 0.1069 103 0 0.677 2233148 0 2456 91 2 0.0377 0.1232 104 0 0.676 2233183 0 2444 88 1 0.0442 0.1185 105 0 0.677 2232418 0 2438 103 4 0.0427 0.1067 106 0 0.676 2232339 0 2436 102 2 0.0399 0.1043 107 0 0.675 2232951 0 2433 94 1 0.0418 0.1137 108 0 0.676 2232792 0 2424 98 1 0.0423 0.1194 109 0 0.676 2233243 0 2427 86 2 0.0394 0.1230 110 0 0.676 2233031 0 2384 86 1 0.0410 0.1094 111 0 0.676 2233758 0 2382 76 1 0.0372 0.1067 112 0 0.676 2233869 0 2383 71 2 0.0413 0.1049 113 0 0.675 2233430 0 2383 84 1 0.0411 0.1275 114 0 0.677 2233753 0 2399 79 2 0.0390 0.1177 115 0 0.676 2233672 0 2373 74 0 0.0416 0.1313 116 0 0.676 2233322 0 2364 85 0 0.0397 0.1242 117 0 0.676 2233623 0 2375 82 0 0.0396 0.1307 118 0 0.676 2233665 0 2402 76 0 0.0423 0.1215 119 0 0.677 2233168 0 2409 87 1 0.0409 0.1177 120 0 0.676 2233236 0 2417 88 1 0.0404 0.1195 121 0 0.676 2233004 0 2411 97 1 0.0370 0.1111 122 0 0.675 2233440 0 2381 85 0 0.0397 0.1037 123 0 0.676 2233551 0 2372 85 2 0.0386 0.0907 124 0 0.676 2233845 0 2344 77 1 0.0374 0.0844 125 0 0.676 2233755 0 2333 80 0 0.0434 0.1129 126 0 0.676 2233722 0 2385 79 0 0.0380 0.1194 127 0 0.674 2233523 0 2403 81 0 0.0438 0.1073 128 0 0.676 2233485 0 2433 85 2 0.0416 0.1035 129 0 0.674 2232919 0 2410 90 2 0.0400 0.1038 130 0 0.675 2233477 0 2416 83 2 0.0375 0.1033 131 0 0.676 2233226 0 2454 81 1 0.0390 0.1144 132 0 0.674 2233065 0 2450 94 0 0.0404 0.1369 133 0 0.674 2233077 0 2465 91 2 0.0427 0.1204 134 0 0.675 2233276 0 2459 88 2 0.0409 0.1089 135 0 0.674 2233217 0 2446 88 0 0.0392 0.1064 136 0 0.675 2233341 0 2425 84 0 0.0442 0.1083 137 0 0.675 2233460 0 2433 86 2 0.0419 0.1102 138 0 0.674 2233715 0 2432 80 1 0.0423 0.1004 139 0 0.674 2233946 0 2410 74 0 0.0418 0.1211 140 0 0.674 2233328 0 2430 87 0 0.0419 0.1114 141 0 0.672 2233025 0 2426 90 1 0.0427 0.1095 142 0 0.674 2233444 0 2460 86 2 0.0353 0.1224 143 0 0.676 2233787 0 2447 79 0 0.0392 0.1247 144 0 0.676 2233710 0 2439 84 0 0.0401 0.1220 145 0 0.673 2233578 0 2463 83 0 0.0410 0.1139 146 0 0.673 2233743 0 2481 80 0 0.0397 0.1142 147 0 0.674 2233377 0 2499 84 1 0.0441 0.1093 148 0 0.674 2233612 0 2495 81 3 0.0426 0.1025 149 0 0.674 2232721 0 2486 99 3 0.0417 0.1024 150 0 0.674 2233468 0 2490 84 1 0.0381 0.1087 1089 OUT OF 1129 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.44 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.08 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.522 97.139 57.902 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011973 0.010295 0.017271 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.175 2.455 23.276 COORDINATES OF UNIT CELL B-AXIS -15.384 85.223 44.003 COORDINATES OF UNIT CELL C-AXIS -13.386 -27.734 49.033 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.174 0.107 0.077 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1089 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 352 66 105 124 85 65 95 112 81 SIGMAB (degree) 0.044 0.045 0.045 0.048 0.049 0.049 0.047 0.046 0.046 SIGMAR (degree) 0.089 0.099 0.085 0.075 0.087 0.101 0.093 0.088 0.093 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1089 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 1 1 2 5 4 1 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 1 2 2 0 0 0 0 0 1 3 9 7 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 2 3 1 0 0 0 0 0 0 2 3 2 0 0 0 0 1 1 8 22 12 1 0 -1 0 0 3 19 40 18 2 0 0 0 0 3 20 36 19 2 0 0 0 0 1 15 45 26 2 0 -1 0 0 5 47100 44 3 0 0 0 1 4 46 81 34 3 0 -1 0 0 1 4 11 7 1 0 0 0 0 1 13 31 14 2 0 0 -1 0 1 14 27 10 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 2 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 1 1 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 7 10 4 1 0 -1 0 0 1 2 2 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 2 14 20 7 1 0 0 0 0 1 3 4 2 0 0 0 -1 0 1 1 1 1 0 0 -1 0 0 1 4 6 3 1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11953 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 151 ... 200 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 151 0 0.674 2233329 0 2508 89 1 0.0384 0.1093 152 0 0.673 2233040 0 2515 92 1 0.0381 0.1016 153 0 0.673 2233273 0 2499 90 5 0.0413 0.0912 154 0 0.674 2233296 0 2501 88 2 0.0407 0.1068 155 0 0.674 2233000 0 2489 92 2 0.0420 0.1210 156 0 0.673 2233330 0 2492 86 2 0.0394 0.1099 157 0 0.674 2233872 0 2482 75 3 0.0446 0.0949 158 0 0.674 2233905 0 2481 76 0 0.0390 0.1073 159 0 0.673 2233930 0 2441 76 0 0.0390 0.1217 160 0 0.673 2233883 0 2431 76 1 0.0393 0.1191 161 0 0.673 2233416 0 2413 84 1 0.0431 0.1087 162 0 0.672 2233779 0 2410 76 0 0.0378 0.1123 163 0 0.672 2233905 0 2402 75 0 0.0392 0.1041 164 0 0.672 2234345 0 2423 69 0 0.0352 0.0982 165 0 0.673 2234778 0 2436 58 0 0.0410 0.0893 166 0 0.671 2233862 0 2443 72 0 0.0419 0.1107 167 0 0.671 2233957 0 2443 74 1 0.0437 0.1080 168 0 0.672 2234235 0 2451 74 1 0.0438 0.1100 169 0 0.673 2234147 0 2418 73 4 0.0380 0.0889 170 0 0.672 2233499 0 2430 83 0 0.0441 0.1134 171 0 0.672 2233444 0 2455 82 0 0.0422 0.1140 172 0 0.672 2233656 0 2453 83 0 0.0375 0.1165 173 0 0.673 2233407 0 2457 85 1 0.0401 0.1112 174 0 0.670 2233243 0 2457 85 0 0.0388 0.1124 175 0 0.672 2233049 0 2451 93 3 0.0410 0.1147 176 0 0.672 2232753 0 2434 98 1 0.0424 0.1039 177 0 0.672 2233466 0 2437 88 2 0.0357 0.1057 178 0 0.672 2233534 0 2439 83 0 0.0391 0.1140 179 0 0.673 2233336 0 2424 84 0 0.0416 0.1137 180 0 0.671 2233476 0 2410 81 0 0.0403 0.1106 181 0 0.671 2233175 0 2420 85 0 0.0404 0.1131 182 0 0.670 2233739 0 2431 78 1 0.0404 0.1201 183 0 0.671 2233439 0 2464 82 0 0.0390 0.1062 184 0 0.671 2233312 0 2422 87 1 0.0354 0.1197 185 0 0.670 2233231 0 2403 90 2 0.0396 0.1250 186 0 0.670 2233684 0 2423 81 1 0.0406 0.1210 187 0 0.670 2234003 0 2409 74 1 0.0395 0.1260 188 0 0.670 2234172 0 2423 75 2 0.0400 0.1119 189 0 0.670 2234063 0 2411 75 1 0.0430 0.0988 190 0 0.671 2233520 0 2424 84 2 0.0416 0.1125 191 0 0.670 2233704 0 2407 80 5 0.0410 0.0794 192 0 0.669 2233343 0 2424 89 0 0.0353 0.1085 193 0 0.671 2232495 0 2401 101 0 0.0381 0.1207 194 0 0.669 2232619 0 2405 94 0 0.0451 0.1136 195 0 0.669 2232905 0 2403 90 1 0.0435 0.1204 196 0 0.670 2233119 0 2396 87 1 0.0425 0.1200 197 0 0.668 2233154 0 2422 92 3 0.0443 0.1117 198 0 0.669 2233158 0 2395 90 3 0.0439 0.1220 199 0 0.668 2233392 0 2379 86 1 0.0427 0.1262 200 0 0.669 2233703 0 2355 79 1 0.0392 0.1401 1104 OUT OF 1141 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.42 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.07 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.547 97.098 57.924 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011969 0.010299 0.017264 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.188 2.508 23.317 COORDINATES OF UNIT CELL B-AXIS -15.439 85.206 43.928 COORDINATES OF UNIT CELL C-AXIS -13.399 -27.722 49.062 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.139 0.110 0.030 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1104 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 357 66 98 123 89 66 99 116 87 SIGMAB (degree) 0.044 0.045 0.045 0.048 0.049 0.049 0.047 0.047 0.046 SIGMAR (degree) 0.089 0.102 0.088 0.075 0.087 0.099 0.090 0.085 0.092 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1104 STRONG REFLECTIONS ***** 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 3 5 3 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 3 2 0 0 -1 0 0 1 3 8 7 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 3 2 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 2 3 2 0 0 0 0 0 1 7 19 11 1 0 0 0 0 2 18 38 19 2 0 0 0 0 2 17 32 16 2 0 0 0 0 1 15 44 26 3 0 -1 0 0 3 44100 48 4 0 0 0 0 4 43 77 33 3 0 0 0 0 1 3 11 7 1 0 0 0 0 1 13 33 15 2 0 -1 -1 0 1 14 27 10 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 0 1 2 1 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 0 1 0 0 0 -1 0 0 1 6 8 3 1 0 0 -1 0 1 2 2 1 1 0 -1 -1 0 0 1 1 1 0 0 0 0 0 2 13 17 7 1 0 0 0 0 1 3 4 2 1 0 -1 0 0 1 1 2 1 0 0 0 0 0 1 4 6 3 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11898 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 201 ... 250 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 201 0 0.668 2234091 0 2366 69 0 0.0451 0.1378 202 0 0.669 2233599 0 2385 78 3 0.0351 0.1048 203 0 0.669 2233619 0 2385 80 1 0.0393 0.1043 204 0 0.668 2233710 0 2366 76 0 0.0388 0.1128 205 0 0.669 2234514 0 2366 65 2 0.0420 0.1199 206 0 0.668 2234432 0 2363 66 1 0.0466 0.1290 207 0 0.669 2234553 0 2373 61 1 0.0406 0.1130 208 0 0.667 2234109 0 2389 70 2 0.0435 0.1045 209 0 0.668 2233456 0 2390 85 1 0.0392 0.1083 210 0 0.669 2233915 0 2411 73 1 0.0364 0.1112 211 0 0.669 2233388 0 2388 81 4 0.0421 0.0934 212 0 0.668 2233279 0 2380 82 1 0.0429 0.1200 213 0 0.667 2233204 0 2359 86 1 0.0387 0.1134 214 0 0.666 2233590 0 2393 81 1 0.0395 0.1038 215 0 0.667 2233750 0 2412 79 0 0.0428 0.1059 216 0 0.667 2233783 0 2431 80 0 0.0425 0.0962 217 0 0.666 2233521 0 2417 84 0 0.0442 0.1073 218 0 0.667 2233228 0 2436 90 1 0.0427 0.1014 219 0 0.667 2232818 0 2451 93 2 0.0389 0.0973 220 0 0.666 2232629 0 2455 98 2 0.0408 0.1072 221 0 0.667 2233212 0 2467 90 0 0.0449 0.1236 222 0 0.667 2233306 0 2438 84 2 0.0393 0.1054 223 0 0.667 2232224 0 2450 106 0 0.0414 0.1175 224 0 0.665 2232060 0 2421 111 0 0.0418 0.1303 225 0 0.666 2232828 0 2429 92 0 0.0420 0.1195 226 0 0.666 2232662 0 2441 96 0 0.0399 0.1266 227 0 0.666 2232816 0 2420 95 0 0.0371 0.1088 228 0 0.665 2233227 0 2431 87 1 0.0397 0.1019 229 0 0.665 2233227 0 2422 88 2 0.0383 0.0974 230 0 0.665 2233242 0 2390 85 2 0.0401 0.1028 231 0 0.665 2233061 0 2386 91 0 0.0413 0.1187 232 0 0.665 2233382 0 2404 87 0 0.0417 0.1349 233 0 0.664 2234436 0 2382 67 0 0.0393 0.1326 234 0 0.665 2235028 0 2376 56 2 0.0416 0.1063 235 0 0.664 2234819 0 2345 59 1 0.0339 0.1034 236 0 0.665 2234746 0 2380 59 0 0.0425 0.1273 237 0 0.665 2234598 0 2397 61 0 0.0350 0.1072 238 0 0.664 2234113 0 2371 72 1 0.0431 0.1102 239 0 0.665 2233664 0 2409 81 0 0.0426 0.1089 240 0 0.665 2233918 0 2415 77 0 0.0454 0.1082 241 0 0.664 2233063 0 2401 93 1 0.0411 0.1058 242 0 0.664 2233407 0 2394 80 1 0.0440 0.1089 243 0 0.664 2233701 0 2403 76 3 0.0404 0.0994 244 0 0.663 2233469 0 2401 78 2 0.0394 0.1108 245 0 0.663 2233316 0 2407 83 2 0.0428 0.1158 246 0 0.664 2232920 0 2404 91 0 0.0417 0.1297 247 0 0.663 2233031 0 2402 90 1 0.0389 0.1142 248 0 0.664 2232932 0 2390 92 0 0.0421 0.1240 249 0 0.663 2233019 0 2390 90 0 0.0405 0.1094 250 0 0.661 2233205 0 2416 82 2 0.0428 0.1077 1103 OUT OF 1138 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.07 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.562 97.029 57.936 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011967 0.010306 0.017260 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.205 2.521 23.313 COORDINATES OF UNIT CELL B-AXIS -15.425 85.165 43.859 COORDINATES OF UNIT CELL C-AXIS -13.397 -27.706 49.087 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.105 0.102 0.023 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1103 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 347 66 104 126 87 63 97 120 88 SIGMAB (degree) 0.044 0.044 0.046 0.048 0.047 0.047 0.048 0.048 0.045 SIGMAR (degree) 0.090 0.102 0.095 0.082 0.092 0.102 0.090 0.080 0.088 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1103 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 -1 -1 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 1 3 6 3 1 0 0 -1 0 1 1 2 1 0 0 -1 0 0 0 1 3 2 1 0 -1 0 0 0 4 9 7 1 0 -1 -1 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 3 2 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 1 2 2 0 0 0 0 0 0 1 2 1 1 0 1 0 0 1 8 21 11 1 0 -1 0 0 2 16 35 18 2 0 0 0 0 2 17 29 12 2 0 0 0 0 1 18 49 28 3 0 0 0 0 3 44100 46 5 0 0 0 0 3 41 75 30 3 0 0 1 0 1 5 13 8 1 0 0 0 0 1 14 35 16 2 0 0 0 0 1 13 26 11 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 2 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 8 10 3 1 0 0 0 0 1 3 3 1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 2 12 17 6 1 0 0 0 0 1 3 3 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 3 5 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11824 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 251 ... 300 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 251 0 0.662 2233140 0 2444 85 1 0.0399 0.1076 252 0 0.662 2232905 0 2441 91 0 0.0398 0.1159 253 0 0.663 2233343 0 2420 85 0 0.0398 0.1102 254 0 0.662 2232916 0 2403 90 3 0.0392 0.0994 255 0 0.663 2233555 0 2411 81 1 0.0422 0.1121 256 0 0.661 2233234 0 2414 84 2 0.0422 0.0981 257 0 0.662 2232884 0 2418 92 4 0.0368 0.0901 258 0 0.661 2232609 0 2382 98 0 0.0412 0.1133 259 0 0.662 2232580 0 2388 98 0 0.0402 0.1183 260 0 0.661 2232616 0 2384 96 0 0.0410 0.1053 261 0 0.660 2231953 0 2398 111 1 0.0419 0.1051 262 0 0.660 2232438 0 2394 103 0 0.0417 0.1130 263 0 0.660 2232917 0 2390 95 0 0.0385 0.1151 264 0 0.662 2233606 0 2446 81 0 0.0387 0.1042 265 0 0.661 2233224 0 2403 90 0 0.0380 0.1114 266 0 0.660 2233084 0 2398 91 2 0.0386 0.1079 267 0 0.660 2233198 0 2384 90 1 0.0378 0.1229 268 0 0.660 2233806 0 2410 80 0 0.0400 0.1293 269 0 0.659 2233778 0 2402 78 1 0.0392 0.1122 270 0 0.660 2233509 0 2412 86 1 0.0439 0.1107 271 0 0.660 2233529 0 2424 83 2 0.0425 0.1033 272 0 0.659 2232670 0 2414 97 0 0.0403 0.0976 273 0 0.659 2232599 0 2386 95 0 0.0376 0.1028 274 0 0.659 2232618 0 2413 97 0 0.0378 0.1135 275 0 0.658 2232941 0 2441 93 1 0.0378 0.1270 276 0 0.659 2232885 0 2420 96 1 0.0411 0.1216 277 0 0.658 2232786 0 2399 97 1 0.0396 0.1165 278 0 0.657 2233125 0 2384 87 1 0.0380 0.1291 279 0 0.660 2233444 0 2411 79 1 0.0415 0.1005 280 0 0.657 2233239 0 2432 86 0 0.0403 0.1143 281 0 0.658 2233481 0 2431 83 1 0.0419 0.1182 282 0 0.657 2233803 0 2427 76 1 0.0451 0.1153 283 0 0.656 2233333 0 2472 87 0 0.0397 0.1247 284 0 0.657 2233872 0 2454 79 2 0.0404 0.1211 285 0 0.657 2234030 0 2432 74 2 0.0418 0.1186 286 0 0.657 2233486 0 2439 80 0 0.0403 0.1164 287 0 0.656 2232747 0 2414 93 1 0.0391 0.0933 288 0 0.657 2233291 0 2416 85 2 0.0455 0.1082 289 0 0.657 2233520 0 2432 80 0 0.0427 0.1203 290 0 0.656 2232739 0 2447 95 1 0.0401 0.1160 291 0 0.658 2233550 0 2472 80 1 0.0427 0.1213 292 0 0.656 2233816 0 2439 78 1 0.0411 0.1283 293 0 0.656 2233170 0 2430 92 1 0.0400 0.1289 294 0 0.656 2233299 0 2445 88 0 0.0395 0.1205 295 0 0.655 2233271 0 2453 86 1 0.0422 0.1169 296 0 0.655 2232922 0 2472 92 1 0.0405 0.1146 297 0 0.655 2232719 0 2504 95 3 0.0391 0.1170 298 0 0.655 2232507 0 2493 104 2 0.0374 0.1214 299 0 0.654 2232677 0 2473 99 4 0.0412 0.1231 300 0 0.654 2232450 0 2476 100 2 0.0401 0.1139 1146 OUT OF 1186 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.08 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.565 97.085 57.945 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011967 0.010300 0.017258 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.212 2.539 23.297 COORDINATES OF UNIT CELL B-AXIS -15.436 85.226 43.860 COORDINATES OF UNIT CELL C-AXIS -13.386 -27.695 49.106 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.094 0.085 0.020 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1146 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 357 70 106 128 87 64 98 130 99 SIGMAB (degree) 0.043 0.044 0.045 0.046 0.046 0.047 0.047 0.047 0.046 SIGMAR (degree) 0.094 0.111 0.102 0.088 0.092 0.104 0.092 0.079 0.092 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1146 STRONG REFLECTIONS ***** 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 3 6 3 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 2 2 2 1 0 -1 1 0 1 4 10 7 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 2 3 2 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 2 1 0 0 0 0 1 1 9 20 10 1 0 0 0 0 2 14 35 17 2 0 0 0 0 2 16 29 11 1 0 0 0 0 1 19 50 27 3 0 0 0 0 2 42100 46 5 0 0 0 0 2 39 77 31 3 0 0 0 0 1 4 14 8 1 0 0 0 0 1 13 34 15 2 0 -1 0 0 1 13 28 12 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 1 9 13 4 1 0 0 -1 0 1 4 4 1 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 2 14 21 9 1 0 0 0 0 1 4 4 2 1 0 0 0 0 0 1 2 1 0 0 -1 0 0 1 4 6 3 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 11917 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 301 ... 350 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 301 0 0.654 2232505 0 2451 99 2 0.0401 0.1063 302 0 0.655 2232970 0 2477 96 0 0.0383 0.1207 303 0 0.654 2233537 0 2495 82 0 0.0463 0.1377 304 0 0.654 2233214 0 2480 89 1 0.0402 0.1238 305 0 0.654 2232838 0 2482 93 2 0.0393 0.1222 306 0 0.655 2232961 0 2487 92 0 0.0400 0.1292 307 0 0.653 2232842 0 2474 96 0 0.0410 0.1276 308 0 0.652 2232919 0 2476 98 0 0.0411 0.1310 309 0 0.652 2233245 0 2462 86 0 0.0383 0.1227 310 0 0.652 2232967 0 2470 92 0 0.0387 0.1145 311 0 0.652 2233122 0 2469 92 0 0.0365 0.1184 312 0 0.651 2233578 0 2480 80 1 0.0432 0.1085 313 0 0.651 2233381 0 2462 83 0 0.0418 0.1177 314 0 0.652 2232804 0 2462 94 0 0.0360 0.1248 315 0 0.652 2232488 0 2470 103 1 0.0406 0.1185 316 0 0.652 2232461 0 2443 103 0 0.0377 0.1213 317 0 0.651 2232573 0 2450 99 1 0.0398 0.1240 318 0 0.651 2232417 0 2424 104 2 0.0392 0.1097 319 0 0.650 2232866 0 2439 95 0 0.0394 0.1152 320 0 0.651 2232923 0 2443 97 3 0.0359 0.1225 321 0 0.650 2232612 0 2445 99 2 0.0403 0.1104 322 0 0.651 2232309 0 2431 104 2 0.0403 0.1231 323 0 0.650 2232271 0 2407 106 3 0.0401 0.1228 324 0 0.649 2232319 0 2416 106 2 0.0426 0.1313 325 0 0.649 2232942 0 2436 89 0 0.0427 0.1235 326 0 0.650 2232782 0 2440 93 1 0.0396 0.1224 327 0 0.647 2232535 0 2434 100 0 0.0415 0.1276 328 0 0.647 2232477 0 2415 102 1 0.0403 0.1266 329 0 0.648 2232151 0 2388 110 7 0.0383 0.1266 330 0 0.648 2232601 0 2392 103 3 0.0397 0.1283 331 0 0.648 2232053 0 2401 109 4 0.0423 0.1168 332 0 0.648 2232989 0 2408 91 4 0.0430 0.1080 333 0 0.649 2232488 0 2415 103 2 0.0412 0.1378 334 0 0.648 2232484 0 2396 99 2 0.0363 0.1302 335 0 0.648 2232719 0 2408 98 4 0.0398 0.1302 336 0 0.648 2232595 0 2392 101 3 0.0429 0.1355 337 0 0.648 2232602 0 2391 97 4 0.0422 0.1359 338 0 0.647 2232543 0 2403 101 4 0.0400 0.1299 339 0 0.646 2232713 0 2438 99 2 0.0401 0.1322 340 0 0.646 2232409 0 2426 108 2 0.0376 0.1270 341 0 0.647 2232391 0 2408 102 1 0.0390 0.1327 342 0 0.645 2232118 0 2392 104 0 0.0377 0.1229 343 0 0.644 2233008 0 2413 92 1 0.0383 0.1174 344 0 0.645 2233083 0 2417 92 0 0.0339 0.1238 345 0 0.645 2232736 0 2424 93 0 0.0406 0.1234 346 0 0.645 2232548 0 2446 99 0 0.0383 0.1296 347 0 0.645 2232103 0 2444 108 2 0.0400 0.1208 348 0 0.644 2232316 0 2435 105 1 0.0415 0.1276 349 0 0.645 2232519 0 2435 100 2 0.0403 0.1248 350 0 0.643 2231895 0 2439 116 2 0.0388 0.1317 1158 OUT OF 1196 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.38 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.10 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.572 97.040 57.949 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011966 0.010305 0.017257 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.226 2.555 23.271 COORDINATES OF UNIT CELL B-AXIS -15.420 85.206 43.804 COORDINATES OF UNIT CELL C-AXIS -13.369 -27.675 49.126 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.065 0.063 0.019 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1158 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 359 73 103 122 90 68 105 132 100 SIGMAB (degree) 0.043 0.044 0.045 0.046 0.045 0.046 0.048 0.047 0.045 SIGMAR (degree) 0.102 0.118 0.113 0.098 0.100 0.107 0.093 0.082 0.096 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1158 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 2 2 1 0 0 -1 0 0 1 5 8 4 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 6 17 10 1 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 1 1 1 1 0 -1 0 0 0 2 5 3 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 1 1 2 1 0 0 -1 0 0 1 2 2 1 0 0 -1 0 0 1 11 22 12 2 0 0 0 0 1 14 33 15 2 0 0 1 0 2 15 28 9 1 0 -1 0 0 1 24 57 30 3 0 0 0 0 2 44100 43 4 0 0 0 0 2 36 80 32 3 0 -1 1 0 0 6 17 8 1 0 0 1 0 1 14 36 14 1 0 0 0 0 1 12 32 13 1 0 0 0 0 0 1 1 1 0 0 0 1 0 0 1 2 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 2 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 11 16 5 1 0 0 0 0 1 4 4 2 0 0 -1 0 0 0 2 1 1 1 0 0 0 0 1 14 27 12 1 0 0 0 0 0 3 5 3 1 0 0 0 0 0 1 2 1 0 0 0 0 0 1 3 7 3 1 0 0 0 0 1 1 1 1 0 0 0 -1 0 0 1 1 1 1 0 0 0 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11922 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 351 ... 400 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 351 0 0.643 2232192 0 2445 111 4 0.0409 0.1319 352 0 0.642 2232833 0 2469 98 1 0.0370 0.1423 353 0 0.643 2232160 0 2470 108 3 0.0379 0.1252 354 0 0.643 2231430 0 2483 120 6 0.0370 0.1133 355 0 0.642 2231493 0 2469 119 6 0.0417 0.1102 356 0 0.642 2231745 0 2465 113 5 0.0392 0.1203 357 0 0.641 2232070 0 2481 107 3 0.0373 0.1290 358 0 0.642 2232212 0 2485 107 2 0.0391 0.1354 359 0 0.641 2232084 0 2501 107 0 0.0385 0.1416 360 0 0.641 2231646 0 2480 113 5 0.0393 0.1229 361 0 0.641 2231936 0 2494 114 7 0.0381 0.1251 362 0 0.640 2232529 0 2470 101 6 0.0380 0.1315 363 0 0.640 2232788 0 2470 96 5 0.0411 0.1307 364 0 0.639 2232588 0 2445 97 5 0.0397 0.1212 365 0 0.640 2232231 0 2400 106 6 0.0343 0.1256 366 0 0.639 2232221 0 2407 111 7 0.0377 0.1330 367 0 0.640 2232863 0 2374 95 2 0.0421 0.1195 368 0 0.638 2232236 0 2403 107 4 0.0391 0.1309 369 0 0.640 2232679 0 2419 96 4 0.0376 0.1331 370 0 0.638 2232929 0 2406 93 3 0.0358 0.1154 371 0 0.638 2232611 0 2423 98 5 0.0431 0.1333 372 0 0.638 2232606 0 2371 95 4 0.0395 0.1169 373 0 0.637 2232472 0 2376 101 5 0.0434 0.1406 374 0 0.637 2233234 0 2385 89 5 0.0438 0.1372 375 0 0.638 2233321 0 2410 89 6 0.0386 0.1329 376 0 0.637 2233308 0 2385 87 5 0.0399 0.1435 377 0 0.637 2232595 0 2387 101 9 0.0429 0.1235 378 0 0.636 2232987 0 2366 94 7 0.0392 0.1263 379 0 0.637 2232065 0 2401 107 8 0.0442 0.1310 380 0 0.635 2232411 0 2373 105 8 0.0395 0.1252 381 0 0.636 2232151 0 2425 107 10 0.0413 0.1300 382 0 0.635 2232511 0 2443 104 6 0.0416 0.1398 383 0 0.635 2232237 0 2434 110 9 0.0434 0.1350 384 0 0.635 2232243 0 2416 107 10 0.0419 0.1292 385 0 0.635 2231895 0 2417 111 6 0.0413 0.1431 386 0 0.633 2231949 0 2412 110 4 0.0381 0.1411 387 0 0.633 2231590 0 2408 118 5 0.0396 0.1510 388 0 0.635 2232530 0 2432 101 5 0.0400 0.1543 389 0 0.632 2232617 0 2455 100 5 0.0403 0.1629 390 0 0.631 2232546 0 2476 98 3 0.0422 0.1592 391 0 0.632 2232413 0 2497 105 3 0.0406 0.1427 392 0 0.632 2232543 0 2449 102 4 0.0385 0.1205 393 0 0.631 2232608 0 2448 100 7 0.0434 0.1300 394 0 0.633 2232236 0 2461 105 5 0.0388 0.1618 395 0 0.631 2231906 0 2459 112 7 0.0378 0.1720 396 0 0.631 2232408 0 2480 103 10 0.0372 0.1452 397 0 0.632 2231873 0 2456 110 6 0.0419 0.1256 398 0 0.631 2231615 0 2441 115 9 0.0412 0.1221 399 0 0.630 2231553 0 2438 119 10 0.0373 0.1294 400 0 0.629 2232306 0 2437 107 8 0.0357 0.1451 1161 OUT OF 1211 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.40 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.09 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.570 96.971 57.946 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011966 0.010312 0.017257 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.231 2.570 23.247 COORDINATES OF UNIT CELL B-AXIS -15.402 85.165 43.740 COORDINATES OF UNIT CELL C-AXIS -13.352 -27.653 49.141 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.035 0.044 0.016 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1161 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 361 72 101 122 91 68 106 136 101 SIGMAB (degree) 0.043 0.046 0.046 0.045 0.045 0.047 0.048 0.047 0.045 SIGMAR (degree) 0.108 0.122 0.119 0.104 0.104 0.110 0.101 0.089 0.101 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1161 STRONG REFLECTIONS ***** 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 2 2 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 6 10 5 1 0 0 0 0 1 2 2 1 0 0 0 0 0 1 3 4 3 1 0 0 0 0 1 8 23 13 1 0 0 0 0 0 1 1 0 0 0 -1 0 0 1 1 2 1 0 0 0 1 0 1 2 7 3 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 2 3 1 0 0 0 0 0 2 14 25 11 1 0 0 0 0 2 15 34 13 2 0 0 0 0 2 15 30 11 1 0 0 0 0 2 27 59 28 3 0 0 0 0 2 45100 37 3 0 0 0 0 2 34 77 31 2 0 -1 0 0 0 8 17 7 1 0 0 0 0 1 15 35 13 1 0 0 0 0 1 11 31 14 2 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 2 12 16 5 1 0 0 0 0 1 4 5 1 0 0 0 -1 0 1 2 2 1 0 0 -1 0 0 1 13 26 14 1 0 -1 0 0 1 3 5 2 0 0 0 0 0 1 2 3 1 0 0 0 0 0 0 3 8 5 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11932 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 401 ... 450 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 401 0 0.628 2231352 0 2417 122 7 0.0371 0.1428 402 0 0.630 2230906 0 2433 131 11 0.0415 0.1409 403 0 0.629 2230756 0 2434 137 12 0.0400 0.1683 404 0 0.627 2230498 0 2464 142 6 0.0390 0.1907 405 0 0.628 2231120 0 2398 125 5 0.0401 0.1925 406 0 0.628 2230743 0 2391 139 5 0.0365 0.2041 407 0 0.627 2230743 0 2405 132 9 0.0378 0.1576 408 0 0.627 2230640 0 2417 138 9 0.0386 0.1609 409 0 0.626 2231223 0 2409 126 10 0.0404 0.1568 410 0 0.628 2231654 0 2417 121 3 0.0367 0.2048 411 0 0.626 2231492 0 2388 119 11 0.0394 0.1462 412 0 0.626 2231429 0 2402 124 10 0.0381 0.1615 413 0 0.626 2231303 0 2388 125 10 0.0417 0.1431 414 0 0.625 2231441 0 2403 121 10 0.0419 0.1280 415 0 0.624 2231262 0 2424 124 10 0.0392 0.1443 416 0 0.624 2231276 0 2419 126 8 0.0399 0.1607 417 0 0.624 2231188 0 2465 128 7 0.0392 0.1608 418 0 0.625 2230804 0 2434 137 10 0.0386 0.1858 419 0 0.623 2230838 0 2437 136 11 0.0404 0.1964 420 0 0.622 2231450 0 2424 123 12 0.0363 0.1612 421 0 0.622 2231646 0 2432 118 7 0.0396 0.1991 422 0 0.622 2231658 0 2457 117 15 0.0400 0.1430 423 0 0.621 2232072 0 2446 107 12 0.0387 0.1557 424 0 0.622 2231757 0 2420 114 8 0.0381 0.1660 425 0 0.622 2231956 0 2417 111 12 0.0358 0.1493 426 0 0.621 2232183 0 2440 110 9 0.0395 0.1641 427 0 0.621 2231712 0 2402 113 6 0.0379 0.2002 428 0 0.620 2231832 0 2414 115 7 0.0419 0.1941 429 0 0.620 2231456 0 2417 118 18 0.0365 0.1298 430 0 0.621 2231796 0 2407 113 12 0.0377 0.1339 431 0 0.619 2231842 0 2413 113 15 0.0404 0.1247 432 0 0.619 2231918 0 2406 113 9 0.0377 0.1701 433 0 0.618 2230845 0 2419 132 6 0.0377 0.1857 434 0 0.618 2230396 0 2423 140 10 0.0403 0.1517 435 0 0.619 2230505 0 2418 140 7 0.0393 0.1524 436 0 0.618 2230789 0 2406 130 13 0.0384 0.1338 437 0 0.618 2230806 0 2400 135 13 0.0361 0.1426 438 0 0.617 2230542 0 2398 142 12 0.0372 0.1518 439 0 0.616 2230278 0 2417 144 8 0.0409 0.1793 440 0 0.616 2230061 0 2393 145 13 0.0400 0.1615 441 0 0.616 2230773 0 2422 136 4 0.0421 0.2084 442 0 0.616 2230443 0 2426 141 9 0.0383 0.2033 443 0 0.616 2230654 0 2439 134 2 0.0388 0.2596 444 0 0.616 2231106 0 2411 124 11 0.0387 0.1963 445 0 0.615 2230828 0 2404 138 12 0.0398 0.2051 446 0 0.615 2230591 0 2412 139 13 0.0380 0.2120 447 0 0.614 2230375 0 2404 143 14 0.0386 0.2191 448 0 0.614 2230615 0 2413 137 8 0.0411 0.2343 449 0 0.614 2230923 0 2420 133 9 0.0417 0.2107 450 0 0.615 2230618 0 2436 132 14 0.0409 0.1764 1230 OUT OF 1284 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.13 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.563 96.822 57.949 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011967 0.010328 0.017257 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.236 2.546 23.205 COORDINATES OF UNIT CELL B-AXIS -15.326 85.049 43.661 COORDINATES OF UNIT CELL C-AXIS -13.339 -27.638 49.155 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.001 0.028 0.041 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1230 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 387 72 100 128 101 79 117 136 98 SIGMAB (degree) 0.044 0.045 0.046 0.047 0.046 0.047 0.049 0.048 0.045 SIGMAR (degree) 0.120 0.131 0.129 0.115 0.113 0.120 0.114 0.104 0.111 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1230 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 2 1 0 0 0 -1 0 0 1 2 1 0 0 0 1 -1 0 1 2 2 1 0 0 0 0 0 1 4 3 1 0 0 0 0 0 1 5 6 2 1 0 -1 -1 0 1 8 14 7 1 0 0 0 0 1 4 4 1 0 0 0 0 0 1 6 12 6 1 0 0 0 0 1 12 33 17 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 2 4 2 0 0 0 0 0 1 4 12 5 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 3 4 1 0 0 -1 0 0 1 2 3 1 0 0 0 0 0 0 3 5 2 0 0 0 -1 0 2 16 26 10 1 0 0 0 0 2 16 33 12 1 0 -1 0 0 2 16 30 12 1 0 0 0 0 2 30 61 24 2 0 0 0 0 2 47100 34 3 0 0 0 0 2 31 71 31 3 0 -1 0 0 1 9 21 7 1 0 0 0 0 1 16 38 12 1 0 0 0 0 1 10 29 13 1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 2 3 1 0 0 0 0 0 0 1 3 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 4 1 0 0 0 0 0 0 2 2 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 2 10 15 5 1 0 -1 0 0 1 4 6 3 0 0 0 0 0 0 2 4 2 0 0 0 0 0 1 11 28 16 2 0 0 0 0 1 3 8 5 1 0 0 -1 0 0 2 4 2 0 0 -1 -1 0 0 3 13 8 1 0 -1 0 0 0 1 3 2 1 0 0 1 0 0 1 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 11856 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 451 ... 500 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 451 0 0.615 2230967 0 2424 133 11 0.0380 0.2179 452 0 0.614 2231662 0 2413 120 11 0.0384 0.2250 453 0 0.615 2230840 0 2380 135 10 0.0360 0.1967 454 0 0.613 2230390 0 2420 142 8 0.0393 0.2280 455 0 0.614 2231141 0 2407 129 8 0.0408 0.2247 456 0 0.613 2231439 0 2399 124 11 0.0409 0.2462 457 0 0.613 2231357 0 2391 125 9 0.0398 0.2403 458 0 0.612 2231379 0 2394 126 11 0.0385 0.2112 459 0 0.612 2231106 0 2402 132 17 0.0392 0.1912 460 0 0.612 2231059 0 2407 133 17 0.0366 0.1817 461 0 0.612 2231093 0 2397 134 20 0.0351 0.1582 462 0 0.612 2230552 0 2387 144 26 0.0391 0.1336 463 0 0.612 2230371 0 2393 143 26 0.0407 0.1307 464 0 0.614 2230453 0 2429 139 20 0.0395 0.1450 465 0 0.612 2230498 0 2421 139 18 0.0408 0.1728 466 0 0.613 2229766 0 2434 151 15 0.0425 0.1943 467 0 0.613 2230349 0 2423 143 15 0.0427 0.2221 468 0 0.612 2230239 0 2441 149 15 0.0387 0.2315 469 0 0.613 2230297 0 2448 141 15 0.0411 0.2113 470 0 0.613 2229865 0 2424 152 11 0.0403 0.2139 471 0 0.612 2229598 0 2423 157 15 0.0397 0.2211 472 0 0.611 2230209 0 2412 141 10 0.0396 0.2277 473 0 0.612 2230226 0 2443 140 9 0.0410 0.2234 474 0 0.612 2230415 0 2446 137 7 0.0418 0.2797 475 0 0.613 2230200 0 2434 147 10 0.0398 0.2522 476 0 0.613 2230156 0 2432 142 7 0.0404 0.2818 477 0 0.613 2229558 0 2427 155 8 0.0431 0.2736 478 0 0.614 2229448 0 2427 160 5 0.0423 0.2934 479 0 0.613 2229062 0 2433 159 15 0.0412 0.2425 480 0 0.613 2229680 0 2402 150 12 0.0404 0.2328 481 0 0.613 2229126 0 2406 158 22 0.0414 0.1963 482 0 0.613 2229210 0 2433 158 22 0.0403 0.1831 483 0 0.613 2229363 0 2413 159 9 0.0388 0.2265 484 0 0.613 2229605 0 2407 159 16 0.0404 0.1963 485 0 0.614 2230038 0 2405 147 15 0.0418 0.2002 486 0 0.614 2229786 0 2396 152 15 0.0386 0.2044 487 0 0.614 2229312 0 2393 161 16 0.0435 0.2019 488 0 0.613 2228919 0 2400 169 16 0.0443 0.1871 489 0 0.615 2228592 0 2415 176 12 0.0424 0.2216 490 0 0.614 2228450 0 2408 177 10 0.0396 0.2480 491 0 0.614 2229039 0 2391 164 10 0.0438 0.2127 492 0 0.614 2229194 0 2382 162 15 0.0404 0.2035 493 0 0.615 2228974 0 2418 161 12 0.0391 0.2277 494 0 0.614 2228938 0 2441 164 13 0.0439 0.2186 495 0 0.614 2228820 0 2410 170 15 0.0439 0.2075 496 0 0.615 2229434 0 2439 155 15 0.0397 0.2051 497 0 0.616 2229051 0 2443 165 14 0.0407 0.2345 498 0 0.614 2229450 0 2447 154 7 0.0429 0.2756 499 0 0.616 2228715 0 2439 170 6 0.0424 0.2629 500 0 0.616 2228959 0 2464 164 6 0.0408 0.2746 1212 OUT OF 1282 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.48 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.542 96.806 57.946 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011970 0.010330 0.017257 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.221 2.553 23.179 COORDINATES OF UNIT CELL B-AXIS -15.314 85.046 43.635 COORDINATES OF UNIT CELL C-AXIS -13.326 -27.625 49.164 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.013 0.012 0.044 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1212 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 382 71 95 118 98 77 115 142 102 SIGMAB (degree) 0.045 0.046 0.047 0.047 0.047 0.049 0.051 0.050 0.046 SIGMAR (degree) 0.126 0.135 0.136 0.122 0.118 0.124 0.121 0.113 0.118 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1212 STRONG REFLECTIONS ***** 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 2 2 1 0 0 0 0 0 1 3 2 1 0 0 0 0 0 1 4 5 1 0 0 0 -1 0 1 5 6 1 0 0 0 0 0 1 7 9 3 0 0 0 0 0 2 11 18 7 1 0 0 0 0 1 4 5 2 0 0 0 0 0 1 7 17 8 1 0 0 0 0 1 14 37 18 1 0 -1 0 0 0 1 2 1 0 0 0 0 0 1 3 6 3 0 0 0 0 0 1 5 14 6 0 0 -1 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 -1 -1 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 4 5 1 0 0 0 1 0 1 3 5 2 0 0 0 0 0 1 4 6 2 0 0 0 0 0 2 18 29 9 1 0 0 0 0 1 17 35 12 1 0 0 0 0 2 16 31 12 1 0 0 0 0 2 31 65 24 2 0 0 0 0 3 46100 34 2 0 0 0 0 2 30 70 29 3 0 -1 0 0 1 11 25 8 1 0 0 0 0 1 18 43 15 1 0 0 0 0 1 12 33 15 2 0 -1 -1 0 0 1 2 1 0 0 0 0 0 0 2 3 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 1 0 0 0 0 -1 0 0 4 6 2 0 0 0 0 0 0 2 4 1 0 0 -1 0 0 0 2 3 1 0 0 0 0 0 1 11 18 6 1 0 0 0 0 1 5 9 4 1 0 0 0 0 1 3 6 2 0 0 0 0 0 1 12 32 17 2 0 0 0 0 1 4 12 7 1 0 1 0 0 1 3 5 2 0 0 0 0 0 0 4 15 9 1 0 -1 0 0 0 2 5 3 0 0 -1 0 0 1 1 1 1 0 0 -1 0 0 0 1 2 1 0 -1 -1 0 0 0 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11902 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 501 ... 550 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 501 0 0.616 2228821 0 2448 166 5 0.0416 0.2680 502 0 0.616 2228957 0 2438 166 13 0.0407 0.2228 503 0 0.616 2230041 0 2424 145 5 0.0404 0.2640 504 0 0.617 2230338 0 2421 141 22 0.0419 0.1527 505 0 0.616 2230293 0 2435 144 14 0.0415 0.1997 506 0 0.617 2229963 0 2423 150 5 0.0423 0.2648 507 0 0.617 2229515 0 2394 159 12 0.0411 0.2221 508 0 0.618 2229017 0 2436 170 15 0.0417 0.2270 509 0 0.618 2229633 0 2436 154 14 0.0426 0.2318 510 0 0.618 2229929 0 2422 148 9 0.0428 0.2251 511 0 0.618 2229402 0 2426 157 9 0.0395 0.2171 512 0 0.617 2229341 0 2414 159 9 0.0403 0.2122 513 0 0.618 2229695 0 2390 155 12 0.0424 0.1919 514 0 0.619 2229176 0 2421 162 8 0.0432 0.2117 515 0 0.618 2230100 0 2425 145 9 0.0444 0.2121 516 0 0.618 2229533 0 2419 157 8 0.0411 0.2264 517 0 0.619 2229771 0 2456 157 7 0.0415 0.2225 518 0 0.619 2229430 0 2447 160 8 0.0409 0.2281 519 0 0.620 2229547 0 2462 154 8 0.0442 0.2286 520 0 0.619 2229442 0 2457 157 17 0.0394 0.1811 521 0 0.619 2229190 0 2456 165 15 0.0413 0.2100 522 0 0.619 2229464 0 2490 159 10 0.0438 0.2184 523 0 0.621 2229763 0 2472 149 9 0.0399 0.2392 524 0 0.621 2228724 0 2449 169 5 0.0431 0.2596 525 0 0.620 2229236 0 2462 161 7 0.0436 0.2418 526 0 0.620 2229102 0 2419 162 6 0.0438 0.2717 527 0 0.621 2229466 0 2424 160 5 0.0403 0.2997 528 0 0.620 2229208 0 2428 163 4 0.0407 0.3211 529 0 0.620 2229035 0 2407 165 3 0.0420 0.3074 530 0 0.621 2229158 0 2395 162 4 0.0416 0.3032 531 0 0.622 2228998 0 2383 164 7 0.0424 0.2725 532 0 0.621 2229120 0 2401 163 11 0.0423 0.2457 533 0 0.622 2228796 0 2406 169 1 0.0408 0.3168 534 0 0.621 2228939 0 2413 164 0 0.0387 0.3565 535 0 0.622 2229050 0 2386 164 11 0.0403 0.2555 536 0 0.622 2228985 0 2411 172 2 0.0372 0.3172 537 0 0.622 2229400 0 2401 163 1 0.0403 0.3435 538 0 0.623 2229316 0 2393 164 4 0.0405 0.3142 539 0 0.622 2229354 0 2409 164 3 0.0411 0.3256 540 0 0.622 2229077 0 2418 171 5 0.0418 0.3310 541 0 0.623 2228725 0 2418 176 3 0.0440 0.3402 542 0 0.623 2228753 0 2396 173 2 0.0424 0.3512 543 0 0.623 2228511 0 2424 180 4 0.0420 0.3214 544 0 0.623 2228926 0 2447 171 3 0.0406 0.3394 545 0 0.625 2229055 0 2435 163 6 0.0389 0.3195 546 0 0.624 2229041 0 2428 168 8 0.0415 0.3042 547 0 0.623 2229236 0 2439 165 17 0.0392 0.2443 548 0 0.623 2229301 0 2422 165 5 0.0416 0.3180 549 0 0.624 2229608 0 2417 159 11 0.0392 0.2803 550 0 0.625 2229900 0 2431 152 9 0.0421 0.2596 1240 OUT OF 1311 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.54 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.17 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.543 96.745 57.943 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011970 0.010336 0.017258 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.238 2.518 23.131 COORDINATES OF UNIT CELL B-AXIS -15.234 85.014 43.590 COORDINATES OF UNIT CELL C-AXIS -13.311 -27.600 49.177 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.043 -0.005 0.080 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1240 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 385 73 104 130 102 76 114 143 103 SIGMAB (degree) 0.048 0.050 0.050 0.051 0.051 0.051 0.051 0.052 0.050 SIGMAR (degree) 0.132 0.137 0.139 0.125 0.121 0.131 0.128 0.118 0.121 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1240 STRONG REFLECTIONS ***** 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 1 0 0 0 -1 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 3 3 1 0 0 0 0 0 0 3 4 1 0 0 0 0 0 1 4 6 2 0 0 0 0 0 1 6 7 2 0 0 0 0 0 1 8 12 3 0 0 -1 0 0 1 10 18 5 0 0 0 0 0 1 5 10 5 0 0 0 0 0 1 11 25 10 0 0 -1 0 0 1 16 37 14 1 0 -1 0 0 0 2 5 2 0 0 0 0 0 1 6 14 5 0 0 0 0 0 1 9 20 7 1 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 2 3 1 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 1 2 1 0 0 0 0 0 0 2 2 1 0 0 0 0 0 1 5 8 3 0 0 -1 0 0 1 5 9 3 0 0 0 0 0 0 6 11 3 0 0 -1 0 0 2 17 30 9 1 0 0 0 0 2 21 37 12 1 0 0 0 0 1 16 30 10 1 0 0 0 0 2 29 65 24 2 0 0 0 0 4 48100 34 2 0 0 0 0 3 30 63 24 2 0 0 0 0 1 13 32 12 1 0 0 0 0 2 22 53 20 1 0 0 0 0 1 15 37 15 2 0 -1 0 0 1 2 3 2 0 0 0 0 0 0 2 4 2 0 0 0 0 0 1 2 4 2 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 1 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 4 9 3 0 -1 0 0 0 0 2 5 2 0 0 0 -1 0 0 1 4 2 0 0 0 0 0 1 8 17 6 1 0 0 0 0 1 5 11 5 1 0 -1 0 0 1 4 8 4 0 0 0 0 0 1 11 32 17 2 0 -1 0 0 1 5 17 10 1 0 -1 0 0 0 3 7 4 1 0 0 0 0 1 7 24 12 2 0 -1 0 0 0 3 11 7 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 3 2 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 11886 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 551 ... 600 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 551 0 0.624 2229675 0 2442 156 9 0.0411 0.2654 552 0 0.624 2229214 0 2431 166 6 0.0422 0.2527 553 0 0.624 2229619 0 2434 153 4 0.0427 0.2724 554 0 0.625 2228393 0 2455 172 3 0.0436 0.2584 555 0 0.625 2228555 0 2479 171 12 0.0420 0.2248 556 0 0.625 2229462 0 2486 161 11 0.0402 0.2323 557 0 0.625 2229738 0 2473 155 12 0.0390 0.2197 558 0 0.626 2229957 0 2474 146 16 0.0423 0.1907 559 0 0.626 2229555 0 2442 156 2 0.0408 0.3037 560 0 0.626 2228822 0 2436 171 8 0.0430 0.2652 561 0 0.625 2229346 0 2416 158 10 0.0391 0.2361 562 0 0.626 2229708 0 2386 151 7 0.0384 0.2354 563 0 0.627 2229852 0 2367 149 12 0.0439 0.2050 564 0 0.626 2229751 0 2382 150 5 0.0433 0.2501 565 0 0.626 2229718 0 2358 152 6 0.0398 0.2400 566 0 0.627 2229957 0 2379 149 4 0.0414 0.2540 567 0 0.626 2230291 0 2418 143 3 0.0379 0.2607 568 0 0.627 2230173 0 2425 143 3 0.0418 0.2625 569 0 0.627 2230001 0 2437 143 5 0.0439 0.2395 570 0 0.627 2230555 0 2435 137 4 0.0394 0.2562 571 0 0.627 2230268 0 2445 141 2 0.0385 0.2762 572 0 0.627 2230278 0 2424 147 0 0.0418 0.2854 573 0 0.627 2229832 0 2408 151 0 0.0404 0.2876 574 0 0.628 2229606 0 2423 158 1 0.0420 0.2841 575 0 0.627 2229551 0 2438 155 3 0.0423 0.2807 576 0 0.627 2229558 0 2436 152 2 0.0442 0.2746 577 0 0.627 2229554 0 2415 155 5 0.0426 0.2499 578 0 0.628 2229933 0 2425 149 6 0.0413 0.2352 579 0 0.628 2229403 0 2455 160 8 0.0417 0.2219 580 0 0.628 2229644 0 2434 151 6 0.0429 0.2282 581 0 0.628 2229218 0 2425 163 3 0.0401 0.2626 582 0 0.628 2229205 0 2452 159 5 0.0417 0.2521 583 0 0.629 2229193 0 2449 161 5 0.0398 0.2748 584 0 0.629 2229234 0 2439 161 2 0.0426 0.2911 585 0 0.628 2229017 0 2439 162 4 0.0436 0.2745 586 0 0.628 2228782 0 2414 170 7 0.0421 0.2558 587 0 0.629 2229345 0 2387 160 7 0.0407 0.2433 588 0 0.629 2228884 0 2357 169 8 0.0423 0.2279 589 0 0.628 2229315 0 2382 159 3 0.0403 0.2379 590 0 0.630 2229171 0 2422 161 3 0.0409 0.2400 591 0 0.629 2229428 0 2440 159 4 0.0398 0.2301 592 0 0.630 2229278 0 2428 162 5 0.0394 0.2364 593 0 0.630 2230096 0 2432 146 9 0.0400 0.1846 594 0 0.629 2229662 0 2399 154 9 0.0376 0.1998 595 0 0.630 2228973 0 2391 168 12 0.0396 0.1948 596 0 0.629 2229049 0 2423 168 14 0.0399 0.1945 597 0 0.629 2229134 0 2433 166 14 0.0407 0.2080 598 0 0.630 2229091 0 2435 164 13 0.0449 0.2139 599 0 0.629 2229398 0 2426 155 8 0.0421 0.2283 600 0 0.630 2229370 0 2408 154 5 0.0389 0.2429 1267 OUT OF 1328 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.56 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.551 96.664 57.945 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011969 0.010345 0.017258 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.253 2.497 23.109 COORDINATES OF UNIT CELL B-AXIS -15.194 84.931 43.587 COORDINATES OF UNIT CELL C-AXIS -13.301 -27.616 49.174 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.036 -0.013 0.100 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1267 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 394 72 103 131 103 82 122 150 107 SIGMAB (degree) 0.049 0.052 0.052 0.052 0.052 0.052 0.052 0.053 0.052 SIGMAR (degree) 0.133 0.136 0.137 0.123 0.120 0.133 0.133 0.122 0.122 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1267 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 1 2 1 0 0 0 0 0 1 3 4 1 0 0 -1 0 0 1 4 6 2 0 -1 -1 -1 0 1 5 8 2 0 0 0 0 0 1 6 9 2 0 0 0 -1 0 1 9 14 4 1 0 0 0 0 2 12 21 7 1 0 0 0 0 1 5 11 4 0 0 -1 0 0 1 11 25 8 1 0 0 0 0 2 18 38 14 1 0 -1 0 0 0 3 7 3 0 0 -1 0 0 1 8 17 5 0 0 0 -1 0 1 11 23 8 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 2 2 0 0 0 -1 0 0 2 3 2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 -1 0 0 2 3 1 0 0 0 0 0 0 2 3 1 0 -1 0 0 0 1 6 11 3 0 0 0 0 0 1 6 12 4 1 0 0 0 0 0 6 14 4 0 0 0 0 0 2 18 36 12 1 0 -1 0 0 2 20 40 13 1 0 0 0 0 2 16 33 11 1 0 -1 0 0 2 32 74 28 2 0 -1 0 0 3 46100 36 2 0 -1 0 0 3 30 64 23 2 0 -1 -1 0 2 17 42 16 1 0 0 0 0 2 24 59 22 1 0 -1 0 0 1 16 40 17 2 0 0 0 0 0 2 5 2 0 0 1 0 0 1 3 6 3 0 0 0 0 0 1 2 5 3 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 1 0 -1 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 4 10 3 0 0 0 0 0 0 2 6 3 0 -1 -1 0 0 0 1 4 2 0 0 -1 0 0 1 8 18 7 1 0 -1 0 0 1 5 12 6 1 0 0 0 0 1 3 8 5 0 0 0 0 0 1 12 33 16 2 0 -1 0 0 1 6 19 11 2 0 0 -1 0 1 3 8 4 1 0 0 0 0 1 8 27 14 1 0 0 -1 0 0 4 15 9 1 0 0 0 0 1 2 3 2 1 0 -1 0 0 0 1 5 3 0 0 0 0 0 0 1 3 2 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 11843 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 601 ... 650 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 601 0 0.630 2229467 0 2396 150 1 0.0405 0.2810 602 0 0.629 2229280 0 2409 153 3 0.0415 0.2762 603 0 0.630 2229417 0 2400 157 2 0.0405 0.2858 604 0 0.630 2229505 0 2423 156 2 0.0424 0.2668 605 0 0.631 2229222 0 2424 155 10 0.0449 0.2121 606 0 0.630 2229167 0 2422 160 4 0.0413 0.2452 607 0 0.630 2229482 0 2458 154 6 0.0408 0.2320 608 0 0.630 2229205 0 2464 163 3 0.0425 0.2683 609 0 0.632 2228795 0 2470 167 2 0.0416 0.2663 610 0 0.631 2229347 0 2448 159 1 0.0434 0.2527 611 0 0.631 2228562 0 2432 171 2 0.0416 0.2525 612 0 0.632 2228624 0 2397 170 4 0.0425 0.2303 613 0 0.631 2228708 0 2424 166 18 0.0418 0.1509 614 0 0.632 2228593 0 2406 173 12 0.0418 0.1951 615 0 0.630 2229117 0 2413 162 13 0.0379 0.2000 616 0 0.632 2229568 0 2397 151 4 0.0430 0.2367 617 0 0.633 2229090 0 2413 160 4 0.0418 0.2262 618 0 0.632 2229277 0 2412 152 8 0.0410 0.2328 619 0 0.631 2229253 0 2403 158 1 0.0439 0.2834 620 0 0.631 2230338 0 2420 136 1 0.0408 0.2614 621 0 0.632 2229849 0 2426 146 2 0.0389 0.2440 622 0 0.631 2229468 0 2423 155 1 0.0439 0.2581 623 0 0.633 2228715 0 2411 166 5 0.0423 0.2448 624 0 0.631 2229178 0 2434 157 10 0.0469 0.2021 625 0 0.631 2228730 0 2426 163 7 0.0441 0.2148 626 0 0.633 2228800 0 2409 162 4 0.0435 0.2185 627 0 0.631 2229282 0 2421 156 6 0.0427 0.2288 628 0 0.632 2229862 0 2422 143 5 0.0425 0.2399 629 0 0.632 2229935 0 2426 148 10 0.0410 0.2037 630 0 0.632 2229716 0 2434 151 3 0.0461 0.2692 631 0 0.633 2230258 0 2450 139 1 0.0434 0.2835 632 0 0.633 2230154 0 2425 143 2 0.0420 0.2581 633 0 0.633 2230433 0 2418 137 0 0.0406 0.2774 634 0 0.633 2230467 0 2403 137 4 0.0419 0.2390 635 0 0.632 2229705 0 2431 151 3 0.0418 0.2518 636 0 0.632 2229402 0 2395 157 4 0.0407 0.2347 637 0 0.634 2229442 0 2430 156 7 0.0444 0.1998 638 0 0.632 2229802 0 2448 149 8 0.0441 0.1825 639 0 0.634 2229697 0 2452 153 13 0.0420 0.1786 640 0 0.632 2229772 0 2438 153 5 0.0434 0.2419 641 0 0.633 2229446 0 2450 158 5 0.0429 0.2432 642 0 0.634 2229347 0 2445 157 2 0.0433 0.2448 643 0 0.633 2228677 0 2459 168 1 0.0422 0.2555 644 0 0.633 2228291 0 2429 174 5 0.0429 0.2382 645 0 0.633 2228652 0 2418 166 2 0.0417 0.2464 646 0 0.634 2229272 0 2436 151 3 0.0414 0.2412 647 0 0.634 2229320 0 2438 154 3 0.0460 0.2362 648 0 0.633 2229751 0 2429 150 8 0.0432 0.2160 649 0 0.635 2230211 0 2403 138 6 0.0442 0.1980 650 0 0.633 2229741 0 2437 147 6 0.0417 0.1948 1259 OUT OF 1303 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.61 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.16 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.567 96.717 57.943 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011966 0.010339 0.017258 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.275 2.578 23.079 COORDINATES OF UNIT CELL B-AXIS -15.260 84.980 43.586 COORDINATES OF UNIT CELL C-AXIS -13.255 -27.609 49.188 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.035 -0.061 0.067 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1259 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 397 72 100 126 106 85 122 143 100 SIGMAB (degree) 0.051 0.053 0.052 0.052 0.054 0.053 0.053 0.054 0.054 SIGMAR (degree) 0.130 0.136 0.139 0.122 0.115 0.132 0.133 0.121 0.119 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1259 STRONG REFLECTIONS ***** 0 0 0 1 0 0 0 0 0 0 0 -1 1 1 0 -1 0 0 0 -1 0 0 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 1 2 1 0 0 0 0 0 1 3 4 1 0 0 0 0 1 1 4 6 2 0 0 0 0 0 1 4 8 3 0 0 0 0 1 1 7 11 3 0 0 0 0 0 1 9 15 4 0 0 -1 0 0 2 13 24 6 1 0 0 0 0 1 4 11 4 1 0 0 0 0 2 9 23 8 1 0 0 0 0 2 18 40 13 1 0 -1 0 0 1 2 6 3 1 0 0 0 0 1 7 17 6 1 0 0 0 0 2 14 27 9 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 3 2 1 0 0 -1 0 1 3 5 3 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 3 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 5 11 4 0 0 -1 0 0 1 4 12 5 0 0 1 0 0 1 4 12 5 0 0 0 0 0 2 18 35 13 1 0 0 0 0 2 14 36 15 1 0 -1 0 0 1 13 31 11 1 0 0 0 0 3 35 80 36 3 0 -1 0 0 3 38100 46 4 0 0 0 0 3 30 63 22 2 0 -1 0 0 2 23 54 25 2 0 0 0 0 2 27 76 37 3 0 0 0 0 2 21 48 19 2 0 -1 0 0 1 4 9 4 1 0 0 0 0 0 4 12 6 1 0 -1 0 0 1 3 9 5 1 0 -1 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 1 1 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 3 9 4 0 0 0 0 0 0 2 6 3 0 0 0 0 0 0 2 4 3 1 0 0 0 0 2 9 20 8 1 0 0 1 0 1 5 14 7 1 0 0 1 0 0 3 9 5 1 0 0 0 0 2 15 34 14 1 0 -1 0 0 1 6 18 11 1 0 0 0 0 1 3 7 4 1 0 -1 0 0 1 12 32 15 1 0 -1 0 0 1 4 15 10 1 0 -1 0 0 1 2 3 3 1 0 0 0 0 1 3 8 4 0 0 -1 0 0 1 1 4 3 0 0 -1 0 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 1 0 1 1 0 0 11852 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 651 ... 700 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 651 0 0.634 2229316 0 2462 155 3 0.0411 0.2252 652 0 0.633 2229450 0 2473 153 2 0.0433 0.2276 653 0 0.633 2229385 0 2469 152 2 0.0438 0.2355 654 0 0.633 2229849 0 2456 145 2 0.0438 0.2443 655 0 0.635 2230455 0 2409 135 1 0.0456 0.2440 656 0 0.634 2230016 0 2422 142 4 0.0416 0.2273 657 0 0.634 2230074 0 2442 141 3 0.0379 0.2155 658 0 0.634 2230125 0 2433 141 3 0.0417 0.2390 659 0 0.634 2229577 0 2441 151 2 0.0458 0.2539 660 0 0.634 2229761 0 2439 145 0 0.0425 0.2697 661 0 0.633 2229515 0 2424 153 0 0.0419 0.2618 662 0 0.634 2229111 0 2434 163 0 0.0424 0.2657 663 0 0.634 2228295 0 2415 175 0 0.0428 0.2604 664 0 0.635 2228667 0 2414 168 2 0.0418 0.2462 665 0 0.633 2228625 0 2398 168 2 0.0416 0.2273 666 0 0.634 2229188 0 2419 158 1 0.0405 0.2493 667 0 0.633 2229835 0 2431 148 2 0.0413 0.2514 668 0 0.634 2230079 0 2451 150 5 0.0403 0.2150 669 0 0.634 2229663 0 2471 154 3 0.0417 0.2199 670 0 0.635 2229840 0 2465 147 1 0.0443 0.2202 671 0 0.634 2229977 0 2472 144 2 0.0421 0.2255 672 0 0.635 2229731 0 2460 145 4 0.0432 0.2360 673 0 0.635 2229964 0 2428 144 3 0.0425 0.2270 674 0 0.636 2230807 0 2445 129 6 0.0437 0.2138 675 0 0.636 2229493 0 2422 154 8 0.0446 0.2036 676 0 0.635 2229011 0 2403 165 7 0.0419 0.1988 677 0 0.636 2229445 0 2375 154 3 0.0455 0.2212 678 0 0.635 2229600 0 2382 150 1 0.0432 0.2537 679 0 0.635 2229310 0 2383 156 2 0.0455 0.2291 680 0 0.635 2229595 0 2378 147 2 0.0440 0.2491 681 0 0.634 2230637 0 2373 132 0 0.0412 0.2526 682 0 0.635 2230779 0 2368 132 0 0.0441 0.2414 683 0 0.637 2230708 0 2369 125 2 0.0409 0.2296 684 0 0.635 2230553 0 2389 132 4 0.0444 0.2268 685 0 0.635 2230243 0 2419 135 6 0.0457 0.2038 686 0 0.636 2229966 0 2409 141 4 0.0447 0.2151 687 0 0.636 2230038 0 2446 142 3 0.0448 0.2223 688 0 0.635 2229557 0 2421 149 1 0.0489 0.2280 689 0 0.636 2229571 0 2413 153 3 0.0438 0.2345 690 0 0.635 2228905 0 2412 162 3 0.0440 0.2248 691 0 0.635 2228958 0 2436 163 2 0.0442 0.2414 692 0 0.635 2228387 0 2458 170 1 0.0434 0.2255 693 0 0.636 2228842 0 2432 157 0 0.0461 0.2323 694 0 0.635 2229050 0 2438 160 1 0.0452 0.2277 695 0 0.636 2229564 0 2417 151 1 0.0443 0.2324 696 0 0.635 2229166 0 2418 152 2 0.0468 0.2255 697 0 0.635 2229230 0 2374 156 2 0.0465 0.2270 698 0 0.636 2230209 0 2382 140 2 0.0439 0.2374 699 0 0.636 2229978 0 2373 144 2 0.0464 0.2403 700 0 0.636 2229938 0 2410 147 1 0.0459 0.2471 1233 OUT OF 1290 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.62 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.555 96.670 57.937 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011968 0.010345 0.017260 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.266 2.499 23.079 COORDINATES OF UNIT CELL B-AXIS -15.174 84.948 43.574 COORDINATES OF UNIT CELL C-AXIS -13.281 -27.599 49.179 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.047 -0.032 0.110 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1233 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 386 72 102 127 100 78 117 142 105 SIGMAB (degree) 0.052 0.055 0.053 0.054 0.055 0.054 0.054 0.055 0.056 SIGMAR (degree) 0.127 0.131 0.129 0.114 0.112 0.131 0.133 0.121 0.118 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1233 STRONG REFLECTIONS ***** 0 0 0 0 0 -1 -1 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 1 0 0 -1 0 0 -1 0 0 1 1 0 0 0 0 -1 0 0 1 1 1 0 0 0 0 -1 0 1 2 1 0 -1 0 0 0 1 2 4 2 0 0 0 0 0 1 4 6 2 0 -1 0 0 0 1 5 9 3 1 -1 -1 0 0 1 4 8 3 1 0 -1 0 0 1 8 13 4 0 0 0 0 0 1 13 22 7 1 0 0 0 0 1 4 10 4 1 0 0 0 0 1 10 19 5 1 0 0 0 0 2 18 33 11 1 0 -1 0 0 1 4 9 3 1 0 0 0 0 1 9 15 4 1 0 0 0 0 2 14 21 9 1 0 0 0 0 0 1 2 2 1 0 1 0 0 1 3 4 2 1 0 0 0 0 1 3 5 3 1 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 1 1 0 0 0 0 0 -1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 3 1 0 -1 0 0 0 0 2 5 1 0 -1 0 0 0 0 2 4 1 0 0 0 0 0 1 7 14 5 1 0 -1 0 0 0 7 17 5 1 0 -1 0 0 0 6 14 5 0 0 -1 0 0 2 20 38 15 2 0 -1 0 0 2 22 42 16 1 0 0 0 0 2 16 35 12 1 0 0 -1 0 2 33 76 36 3 0 -1 0 0 3 45100 41 3 -1 -1 0 0 3 33 62 20 1 0 -1 -1 0 3 21 48 25 2 0 0 0 0 2 25 66 31 2 -1 0 0 0 2 20 41 15 2 -1 -1 0 0 1 4 9 4 0 -1 0 0 0 1 4 10 5 0 -1 -1 0 0 1 3 7 4 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 3 9 4 0 0 0 0 0 0 2 5 3 0 0 -1 0 0 0 1 3 3 1 0 0 0 0 1 8 19 7 1 0 0 0 0 1 5 12 6 1 0 -1 0 0 1 2 7 4 1 0 -1 0 0 2 14 29 10 1 0 0 0 0 1 7 18 9 1 0 -1 0 0 1 2 7 6 1 0 -1 0 0 1 14 25 9 1 0 -1 0 0 1 7 19 9 1 0 -1 0 0 1 2 6 5 1 0 0 1 0 1 3 6 3 0 -1 -1 0 0 1 3 5 3 1 0 -1 0 0 0 1 2 1 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11832 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 701 ... 750 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 701 0 0.636 2230234 0 2410 142 1 0.0453 0.2438 702 0 0.636 2229487 0 2407 158 2 0.0463 0.2408 703 0 0.635 2228609 0 2434 170 2 0.0441 0.2354 704 0 0.637 2229629 0 2443 150 0 0.0410 0.2418 705 0 0.636 2228872 0 2428 160 0 0.0442 0.2424 706 0 0.635 2228893 0 2429 165 0 0.0406 0.2435 707 0 0.637 2228729 0 2456 165 2 0.0427 0.2350 708 0 0.637 2228812 0 2465 170 2 0.0443 0.2457 709 0 0.636 2228858 0 2469 168 1 0.0445 0.2403 710 0 0.636 2228838 0 2466 162 1 0.0440 0.2257 711 0 0.637 2228945 0 2472 160 0 0.0415 0.2207 712 0 0.636 2228960 0 2462 161 3 0.0473 0.2128 713 0 0.636 2228660 0 2450 162 1 0.0442 0.2344 714 0 0.637 2229433 0 2460 154 1 0.0463 0.2359 715 0 0.636 2229427 0 2456 151 1 0.0474 0.2217 716 0 0.635 2229302 0 2444 148 0 0.0453 0.2392 717 0 0.636 2229451 0 2429 152 0 0.0430 0.2472 718 0 0.636 2229470 0 2435 151 0 0.0457 0.2551 719 0 0.637 2230147 0 2437 139 2 0.0434 0.2358 720 0 0.636 2229965 0 2405 140 3 0.0452 0.2306 721 0 0.637 2229409 0 2409 152 2 0.0458 0.2351 722 0 0.637 2229343 0 2384 155 1 0.0435 0.2317 723 0 0.637 2229714 0 2389 150 1 0.0447 0.2260 724 0 0.637 2229388 0 2414 150 1 0.0435 0.2266 725 0 0.636 2230046 0 2420 144 0 0.0414 0.2347 726 0 0.638 2229681 0 2426 151 1 0.0436 0.2224 727 0 0.636 2229149 0 2446 162 1 0.0439 0.2225 728 0 0.636 2229732 0 2423 146 1 0.0462 0.2174 729 0 0.638 2229601 0 2428 149 0 0.0464 0.2199 730 0 0.637 2230267 0 2427 135 0 0.0432 0.2285 731 0 0.637 2229928 0 2429 145 0 0.0451 0.2295 732 0 0.637 2229654 0 2438 145 1 0.0467 0.2262 733 0 0.637 2229256 0 2459 152 1 0.0425 0.2070 734 0 0.637 2228676 0 2445 161 1 0.0442 0.1988 735 0 0.637 2228692 0 2473 163 4 0.0447 0.1862 736 0 0.637 2229286 0 2469 150 4 0.0461 0.1674 737 0 0.637 2228215 0 2464 172 4 0.0463 0.1836 738 0 0.636 2229040 0 2460 157 1 0.0437 0.2077 739 0 0.638 2228465 0 2453 169 1 0.0454 0.2169 740 0 0.636 2228447 0 2459 169 0 0.0463 0.2126 741 0 0.637 2228304 0 2430 170 1 0.0470 0.2079 742 0 0.636 2228841 0 2383 160 1 0.0453 0.2181 743 0 0.637 2228636 0 2392 162 2 0.0463 0.2222 744 0 0.637 2229158 0 2408 154 1 0.0468 0.2255 745 0 0.638 2229789 0 2391 143 0 0.0466 0.2278 746 0 0.636 2229653 0 2353 149 0 0.0437 0.2393 747 0 0.636 2229309 0 2360 154 0 0.0472 0.2304 748 0 0.638 2229384 0 2346 155 1 0.0453 0.2225 749 0 0.637 2229670 0 2386 145 0 0.0456 0.2145 750 0 0.638 2229842 0 2402 139 0 0.0461 0.2125 1227 OUT OF 1286 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.60 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.14 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.567 96.637 57.961 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011966 0.010348 0.017253 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.283 2.515 23.062 COORDINATES OF UNIT CELL B-AXIS -15.186 84.891 43.606 COORDINATES OF UNIT CELL C-AXIS -13.265 -27.640 49.190 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.022 -0.051 0.109 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1227 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 392 74 97 121 101 82 117 136 103 SIGMAB (degree) 0.053 0.057 0.054 0.054 0.056 0.056 0.054 0.055 0.056 SIGMAR (degree) 0.124 0.127 0.125 0.110 0.107 0.127 0.132 0.121 0.117 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1227 STRONG REFLECTIONS ***** 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 2 3 1 0 -1 0 0 0 1 2 4 2 0 0 0 0 0 1 3 6 2 0 0 0 0 0 1 5 10 4 0 0 -1 0 0 1 3 7 3 1 0 0 0 0 1 6 13 4 1 0 0 0 0 1 12 26 9 2 0 0 0 0 1 4 9 3 0 0 0 0 0 1 8 16 4 1 0 0 0 0 2 17 35 13 2 0 0 1 0 1 4 8 3 0 0 0 0 0 1 9 14 4 1 0 0 0 0 2 14 24 10 2 0 -1 0 0 1 1 2 1 0 0 0 0 0 1 2 4 2 1 0 0 0 0 1 4 7 4 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 -1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 -1 0 0 0 0 0 0 1 0 -1 0 0 0 -1 -1 1 2 0 0 0 0 0 0 -1 0 2 0 -1 0 0 0 0 0 0 1 0 -1 0 0 -1 0 0 2 4 2 0 -1 0 -1 0 0 2 5 2 0 0 0 0 0 0 1 4 2 0 0 0 0 0 0 6 15 5 1 0 -1 0 0 1 7 17 6 1 0 -1 0 0 0 5 14 6 1 0 0 0 0 1 18 40 17 2 -1 -1 0 0 1 18 41 17 2 -1 -1 0 0 1 14 34 13 1 0 -1 0 0 2 32 81 40 4 -1 -1 0 0 3 40100 45 3 0 -1 0 0 2 32 65 21 2 0 -1 -1 0 2 22 55 30 3 0 -1 0 0 2 28 74 35 3 0 -1 0 0 2 23 47 16 2 0 -1 -1 0 1 5 12 7 1 0 0 0 0 1 5 13 7 1 -1 0 0 0 1 5 10 5 1 0 0 0 0 1 1 2 1 0 -1 0 0 0 0 1 2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 -1 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 0 0 -1 0 0 1 2 1 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 1 3 8 4 0 0 0 0 0 1 2 5 3 0 0 0 0 0 1 1 3 2 1 0 0 0 0 0 7 18 7 1 0 -1 0 0 1 4 10 5 1 0 -1 0 0 1 2 5 3 1 0 -1 0 1 1 14 30 10 1 0 -1 0 0 1 6 17 8 1 0 0 0 0 1 3 8 5 1 0 0 0 0 1 15 28 8 1 0 0 0 0 1 7 19 9 1 0 -1 0 0 1 2 6 6 1 0 -1 0 1 1 5 8 4 0 0 0 0 1 1 3 6 3 0 0 0 0 0 0 1 2 2 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 11860 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 751 ... 800 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 751 0 0.637 2229716 0 2415 142 1 0.0443 0.2032 752 0 0.638 2230097 0 2438 140 1 0.0459 0.2138 753 0 0.637 2230263 0 2448 136 0 0.0430 0.2183 754 0 0.637 2229868 0 2475 142 1 0.0468 0.2110 755 0 0.638 2229194 0 2450 157 0 0.0441 0.2127 756 0 0.637 2228893 0 2449 159 0 0.0466 0.2145 757 0 0.637 2229022 0 2451 151 0 0.0465 0.2084 758 0 0.638 2228438 0 2433 166 0 0.0449 0.2139 759 0 0.637 2228901 0 2465 154 0 0.0429 0.2192 760 0 0.638 2229236 0 2441 155 0 0.0462 0.2190 761 0 0.637 2229674 0 2418 144 0 0.0416 0.2171 762 0 0.638 2229728 0 2404 142 0 0.0471 0.2097 763 0 0.638 2229325 0 2408 151 0 0.0476 0.2081 764 0 0.638 2229430 0 2420 147 0 0.0440 0.1987 765 0 0.637 2229834 0 2418 140 0 0.0419 0.1935 766 0 0.639 2230545 0 2402 136 0 0.0448 0.2116 767 0 0.639 2230593 0 2412 133 0 0.0447 0.2093 768 0 0.639 2230256 0 2418 146 0 0.0468 0.1901 769 0 0.638 2229908 0 2383 145 0 0.0500 0.1908 770 0 0.637 2230257 0 2371 129 0 0.0442 0.2060 771 0 0.638 2230433 0 2389 129 0 0.0434 0.2039 772 0 0.639 2230170 0 2400 135 1 0.0441 0.2048 773 0 0.638 2230229 0 2373 132 1 0.0466 0.1990 774 0 0.639 2229759 0 2388 145 1 0.0462 0.2198 775 0 0.637 2229554 0 2416 149 1 0.0449 0.2097 776 0 0.639 2229820 0 2432 145 1 0.0435 0.1898 777 0 0.638 2228936 0 2437 154 4 0.0457 0.1891 778 0 0.638 2228104 0 2402 168 3 0.0437 0.1953 779 0 0.638 2229001 0 2415 148 2 0.0460 0.1864 780 0 0.637 2228444 0 2421 162 2 0.0465 0.1909 781 0 0.640 2228882 0 2437 158 2 0.0429 0.2075 782 0 0.639 2228720 0 2416 164 2 0.0444 0.2038 783 0 0.640 2229204 0 2449 152 0 0.0442 0.2075 784 0 0.639 2229216 0 2443 154 0 0.0440 0.2017 785 0 0.639 2229904 0 2467 139 0 0.0456 0.1897 786 0 0.637 2229893 0 2457 146 0 0.0440 0.2095 787 0 0.640 2229292 0 2416 152 0 0.0475 0.1984 788 0 0.638 2229242 0 2414 149 0 0.0480 0.1963 789 0 0.638 2229646 0 2426 140 0 0.0469 0.1993 790 0 0.639 2230158 0 2420 132 1 0.0468 0.2035 791 0 0.639 2230494 0 2433 128 1 0.0439 0.1969 792 0 0.639 2229724 0 2426 141 0 0.0451 0.2205 793 0 0.639 2229334 0 2418 150 1 0.0459 0.1979 794 0 0.640 2228999 0 2434 156 0 0.0435 0.2124 795 0 0.639 2228410 0 2435 166 0 0.0444 0.2158 796 0 0.639 2228597 0 2436 164 3 0.0468 0.1919 797 0 0.639 2228481 0 2425 161 1 0.0448 0.1958 798 0 0.639 2229263 0 2419 153 0 0.0469 0.2000 799 0 0.639 2229376 0 2440 146 0 0.0444 0.2046 800 0 0.639 2229549 0 2438 145 1 0.0476 0.1989 1231 OUT OF 1283 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.58 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.558 96.634 57.966 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011968 0.010348 0.017251 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.270 2.555 23.067 COORDINATES OF UNIT CELL B-AXIS -15.235 84.878 43.611 COORDINATES OF UNIT CELL C-AXIS -13.256 -27.654 49.190 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.010 -0.062 0.083 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1231 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 388 74 102 126 103 80 117 136 100 SIGMAB (degree) 0.053 0.057 0.055 0.055 0.056 0.056 0.054 0.055 0.055 SIGMAR (degree) 0.120 0.122 0.119 0.106 0.101 0.126 0.132 0.122 0.114 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1231 STRONG REFLECTIONS ***** 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 1 2 2 0 0 -1 0 0 1 3 5 2 1 0 -1 0 0 1 4 10 4 1 0 -1 0 0 1 2 4 2 1 0 0 -1 0 1 5 10 3 1 0 0 -1 0 1 11 27 10 1 0 -1 0 0 1 5 9 3 1 0 0 0 0 1 9 15 4 1 0 -1 0 0 2 19 38 13 2 0 -1 0 0 0 4 7 2 1 0 0 0 0 1 8 11 4 1 0 -1 0 0 2 14 24 9 1 -1 0 0 0 0 1 2 1 0 0 0 0 0 0 2 3 2 1 0 -1 0 0 1 4 7 4 1 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 2 4 2 0 -1 0 -1 0 0 2 4 2 0 -1 0 0 0 0 1 3 1 0 0 0 0 0 1 5 14 6 0 -1 -1 0 0 1 5 14 6 0 -1 -1 0 0 1 4 12 5 0 -1 0 -1 0 2 17 43 19 2 -1 -1 0 0 2 17 43 20 2 -1 -2 1 0 2 14 33 14 1 -1 -1 0 1 3 35 84 43 5 0 -1 0 0 4 42100 50 4 0 -1 0 0 3 36 67 22 1 0 -1 0 0 3 22 55 31 4 0 -1 0 0 3 28 72 39 3 0 -1 0 0 3 25 47 16 1 0 -1 0 0 1 6 13 8 1 -1 0 -1 0 1 6 14 8 1 0 0 0 0 1 5 10 4 1 0 0 -1 0 0 1 2 1 0 -1 0 -1 0 0 1 2 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 0 1 3 6 3 0 0 0 0 0 1 1 3 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 7 16 6 1 0 0 0 0 1 3 7 3 0 0 0 0 0 1 1 3 2 0 0 0 1 0 1 16 31 10 1 0 0 0 0 1 6 16 7 1 0 0 0 1 1 2 7 5 1 0 0 0 0 2 15 28 8 1 0 -1 0 0 1 6 18 8 1 0 0 0 0 1 2 7 6 1 0 0 0 0 1 5 7 2 0 0 0 0 0 1 3 5 2 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 11899 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 801 ... 850 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 801 0 0.639 2229733 0 2420 140 1 0.0474 0.1888 802 0 0.639 2229574 0 2410 144 1 0.0469 0.1802 803 0 0.639 2229496 0 2411 151 2 0.0448 0.1737 804 0 0.639 2229325 0 2409 147 0 0.0467 0.1968 805 0 0.640 2229895 0 2390 139 0 0.0447 0.1939 806 0 0.640 2230545 0 2399 128 0 0.0486 0.2011 807 0 0.639 2230984 0 2414 122 0 0.0451 0.1828 808 0 0.639 2229821 0 2408 141 1 0.0468 0.1915 809 0 0.640 2229878 0 2387 141 0 0.0467 0.1917 810 0 0.638 2229584 0 2398 145 2 0.0434 0.1713 811 0 0.640 2229762 0 2388 139 3 0.0451 0.1558 812 0 0.641 2229830 0 2374 137 4 0.0461 0.1645 813 0 0.639 2229945 0 2414 137 1 0.0461 0.1789 814 0 0.640 2229889 0 2432 137 1 0.0430 0.1833 815 0 0.639 2229932 0 2433 140 0 0.0468 0.1788 816 0 0.639 2230082 0 2459 135 0 0.0478 0.1891 817 0 0.639 2230564 0 2419 126 0 0.0465 0.1846 818 0 0.640 2229968 0 2448 140 1 0.0444 0.1848 819 0 0.640 2229965 0 2425 139 1 0.0428 0.1855 820 0 0.639 2229987 0 2405 138 1 0.0460 0.1992 821 0 0.639 2230804 0 2405 127 0 0.0483 0.2168 822 0 0.639 2230462 0 2379 130 0 0.0425 0.2120 823 0 0.639 2230304 0 2388 131 0 0.0438 0.2063 824 0 0.639 2230705 0 2376 126 1 0.0464 0.1888 825 0 0.639 2230165 0 2406 137 0 0.0465 0.1885 826 0 0.639 2230026 0 2421 140 0 0.0470 0.1872 827 0 0.639 2230090 0 2392 141 3 0.0469 0.1934 828 0 0.638 2230382 0 2388 135 3 0.0445 0.1855 829 0 0.639 2229665 0 2436 150 1 0.0434 0.1891 830 0 0.638 2229579 0 2457 147 1 0.0459 0.1849 831 0 0.639 2230014 0 2448 138 0 0.0460 0.1850 832 0 0.639 2230344 0 2429 138 0 0.0412 0.1655 833 0 0.639 2230307 0 2451 130 0 0.0457 0.1701 834 0 0.639 2229899 0 2476 136 1 0.0463 0.1879 835 0 0.637 2230334 0 2465 134 0 0.0446 0.1862 836 0 0.639 2230398 0 2471 129 0 0.0433 0.1836 837 0 0.638 2230292 0 2443 132 3 0.0473 0.2038 838 0 0.637 2230797 0 2429 121 1 0.0429 0.1995 839 0 0.640 2230672 0 2440 124 0 0.0426 0.2050 840 0 0.638 2230520 0 2442 122 0 0.0452 0.2046 841 0 0.639 2230569 0 2424 124 0 0.0454 0.2126 842 0 0.638 2230219 0 2405 135 1 0.0453 0.2202 843 0 0.638 2229660 0 2393 143 1 0.0448 0.2272 844 0 0.638 2229292 0 2381 149 1 0.0434 0.2120 845 0 0.638 2229122 0 2429 152 2 0.0461 0.1868 846 0 0.638 2229500 0 2435 145 2 0.0449 0.1846 847 0 0.638 2229419 0 2455 148 2 0.0425 0.1958 848 0 0.639 2228883 0 2474 153 1 0.0435 0.1998 849 0 0.639 2229504 0 2474 141 1 0.0446 0.1937 850 0 0.638 2230202 0 2484 137 0 0.0467 0.1992 1266 OUT OF 1317 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.68 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.568 96.656 57.958 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011966 0.010346 0.017254 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.281 2.580 23.064 COORDINATES OF UNIT CELL B-AXIS -15.256 84.901 43.606 COORDINATES OF UNIT CELL C-AXIS -13.243 -27.644 49.189 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.012 -0.073 0.072 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1266 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 396 81 111 135 111 83 109 129 104 SIGMAB (degree) 0.053 0.058 0.056 0.056 0.056 0.056 0.054 0.054 0.056 SIGMAR (degree) 0.115 0.114 0.112 0.102 0.099 0.120 0.128 0.119 0.109 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1266 STRONG REFLECTIONS ***** 0 0 0 0 0 0 -1 0 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 1 -1 -1 0 0 0 0 0 0 1 0 0 -1 0 0 0 1 0 1 1 0 -1 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 3 7 4 0 -1 -1 0 0 1 2 3 2 0 0 0 0 0 0 4 6 2 1 0 -1 0 0 1 9 24 11 1 -1 -1 0 0 1 6 9 3 0 0 0 0 0 1 9 13 5 1 0 -1 0 0 2 19 39 16 2 -1 -1 0 0 1 5 7 2 1 0 0 0 0 1 7 9 4 1 0 0 0 0 2 13 26 11 2 0 -1 0 0 1 1 2 1 1 0 -1 0 0 0 2 3 2 1 0 0 0 0 1 4 9 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 -1 0 -1 -1 -1 0 2 2 0 -1 0 0 -1 -1 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 1 1 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 1 0 0 1 -1 0 0 0 0 0 1 2 1 0 -1 0 0 0 0 1 2 1 0 -1 0 0 0 1 1 2 1 0 0 0 -1 0 1 4 11 5 1 -1 -2 0 0 1 4 10 6 0 -1 -1 0 0 1 3 9 4 0 -1 -1 0 0 2 17 45 24 3 -1 -2 0 0 2 17 43 24 3 -1 -2 0 0 2 14 34 15 1 -1 -1 0 0 3 35 89 54 8 -1 -1 -1 0 5 42100 59 7 -1 -2 -1 0 4 38 72 26 2 0 -1 -1 0 3 24 60 39 7 -1 -1 -1 0 4 30 75 46 6 -1 -1 0 1 3 29 52 18 2 0 -1 -1 0 1 7 16 12 2 -1 0 -1 0 1 8 20 13 2 -1 0 0 0 1 7 13 6 1 -1 -1 -1 0 0 1 3 2 0 -1 0 -1 -1 0 1 3 2 0 -1 0 -1 -1 0 1 2 1 0 0 0 0 -1 0 0 1 0 -1 0 0 0 -1 -1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 -1 0 0 2 3 2 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 1 6 12 4 1 0 0 0 0 1 2 4 2 0 0 0 0 0 1 1 2 1 0 0 0 -1 1 2 16 29 9 1 -1 0 0 1 1 6 14 5 1 0 -1 0 0 1 3 9 4 0 0 0 -1 0 2 17 26 8 1 0 0 0 0 1 7 17 6 1 0 0 0 0 1 3 9 5 1 0 0 0 0 1 6 7 3 1 0 0 0 0 1 3 5 2 0 0 0 0 0 1 1 2 2 0 0 0 -1 0 0 1 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 11849 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 851 ... 900 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 851 0 0.639 2230643 0 2486 125 0 0.0423 0.1881 852 0 0.638 2230379 0 2472 129 0 0.0436 0.1838 853 0 0.639 2230557 0 2495 123 1 0.0453 0.1692 854 0 0.637 2230275 0 2473 131 2 0.0466 0.1646 855 0 0.638 2230782 0 2433 126 2 0.0466 0.1667 856 0 0.638 2230973 0 2432 117 0 0.0441 0.1910 857 0 0.638 2231200 0 2408 113 0 0.0456 0.1931 858 0 0.638 2230757 0 2393 117 0 0.0452 0.1639 859 0 0.638 2230714 0 2384 123 0 0.0423 0.1586 860 0 0.638 2230772 0 2328 121 4 0.0479 0.1499 861 0 0.637 2230107 0 2354 137 0 0.0448 0.1980 862 0 0.638 2230537 0 2391 132 0 0.0448 0.1925 863 0 0.638 2230508 0 2425 132 0 0.0420 0.1831 864 0 0.637 2229777 0 2446 143 0 0.0451 0.1960 865 0 0.639 2229567 0 2449 149 0 0.0426 0.1945 866 0 0.638 2229758 0 2486 142 0 0.0464 0.1908 867 0 0.640 2230814 0 2505 125 0 0.0407 0.1832 868 0 0.639 2230512 0 2490 134 1 0.0411 0.1713 869 0 0.638 2230016 0 2464 143 1 0.0409 0.1850 870 0 0.639 2230541 0 2441 139 3 0.0457 0.1653 871 0 0.640 2230416 0 2410 134 1 0.0427 0.1901 872 0 0.639 2230465 0 2394 135 1 0.0407 0.1885 873 0 0.638 2230303 0 2388 136 0 0.0477 0.1868 874 0 0.638 2231191 0 2409 121 0 0.0431 0.1966 875 0 0.638 2230450 0 2387 132 1 0.0408 0.2020 876 0 0.638 2230421 0 2361 130 0 0.0441 0.1890 877 0 0.639 2230448 0 2370 134 0 0.0466 0.1736 878 0 0.639 2230115 0 2375 142 0 0.0444 0.1907 879 0 0.639 2230115 0 2382 138 2 0.0445 0.1757 880 0 0.638 2230142 0 2385 137 0 0.0472 0.1893 881 0 0.638 2230072 0 2411 143 2 0.0445 0.1733 882 0 0.638 2230119 0 2421 138 2 0.0456 0.1562 883 0 0.638 2230464 0 2442 130 6 0.0445 0.1462 884 0 0.638 2230722 0 2435 129 4 0.0419 0.1637 885 0 0.638 2230506 0 2435 130 4 0.0423 0.1435 886 0 0.638 2231121 0 2401 128 0 0.0432 0.1877 887 0 0.638 2231009 0 2401 125 1 0.0443 0.1771 888 0 0.638 2231030 0 2408 127 2 0.0442 0.1686 889 0 0.639 2231495 0 2377 114 2 0.0434 0.1676 890 0 0.638 2231297 0 2370 117 1 0.0413 0.1915 891 0 0.639 2231483 0 2372 115 1 0.0394 0.2025 892 0 0.638 2230849 0 2337 125 1 0.0424 0.1884 893 0 0.639 2230640 0 2334 128 2 0.0432 0.1703 894 0 0.639 2229907 0 2338 137 3 0.0469 0.1589 895 0 0.637 2229632 0 2376 144 4 0.0418 0.1581 896 0 0.638 2229991 0 2390 142 9 0.0408 0.1431 897 0 0.638 2230181 0 2422 136 3 0.0433 0.1651 898 0 0.638 2230458 0 2439 129 1 0.0437 0.1680 899 0 0.639 2230241 0 2464 134 4 0.0490 0.1622 900 0 0.637 2229891 0 2471 140 0 0.0438 0.1815 1281 OUT OF 1321 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.76 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.10 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.562 96.659 57.965 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011967 0.010346 0.017252 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.276 2.584 23.059 COORDINATES OF UNIT CELL B-AXIS -15.260 84.903 43.608 COORDINATES OF UNIT CELL C-AXIS -13.241 -27.648 49.195 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.012 -0.077 0.071 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1281 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 397 82 117 143 114 85 108 127 100 SIGMAB (degree) 0.053 0.058 0.056 0.056 0.056 0.056 0.054 0.054 0.056 SIGMAR (degree) 0.111 0.109 0.106 0.098 0.096 0.113 0.123 0.118 0.109 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1281 STRONG REFLECTIONS ***** 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 1 4 3 0 0 0 0 0 1 1 2 1 0 0 -1 0 0 1 3 4 2 1 0 -1 0 0 1 7 17 10 2 0 -1 -1 0 1 6 7 2 0 0 -1 0 0 1 9 11 3 1 0 -1 -1 0 2 17 35 17 4 0 -1 0 0 1 5 6 2 0 0 0 -1 0 1 7 7 3 1 0 0 0 0 2 12 24 12 2 -1 -2 0 0 0 1 1 1 0 -1 0 0 0 0 1 2 2 1 -1 0 0 0 1 4 9 5 1 -1 -1 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 -1 -1 0 2 2 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 2 7 5 1 -1 -1 0 0 1 4 8 5 0 -1 0 0 0 1 3 6 3 0 -1 -1 0 0 1 15 39 24 5 -1 -2 -1 0 2 18 43 25 3 -1 0 -1 0 2 14 29 12 1 -1 0 0 0 3 33 87 57 11 -1 -2 0 0 5 42100 62 8 -1 -1 -1 0 4 37 71 25 2 -1 -1 0 0 3 22 60 44 9 -1 -1 0 0 5 31 75 50 7 -1 -1 0 0 4 32 54 19 1 -1 -1 0 0 1 7 17 14 2 -1 -1 -1 -1 2 8 20 15 2 -1 0 0 0 1 8 15 6 0 -1 -1 -1 -1 0 1 4 2 -1 -1 0 -1 -1 0 1 3 2 -1 -1 0 -1 -1 0 1 2 1 0 -1 0 0 -1 0 0 1 0 -1 0 0 0 -1 -1 0 1 0 0 0 0 0 -1 0 0 1 -1 -1 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 2 1 0 -1 -1 0 0 1 1 1 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 5 7 3 0 0 0 0 0 1 2 3 2 0 0 0 0 0 0 1 2 1 0 0 -1 -1 0 2 15 24 7 1 0 -1 0 0 1 8 14 5 1 0 0 0 0 1 4 9 3 0 0 0 0 0 1 16 21 6 1 -1 -1 0 0 1 8 15 5 1 0 0 0 0 1 4 11 5 0 0 0 0 0 1 5 7 2 0 -1 -1 0 0 0 2 4 2 0 0 0 0 0 0 1 3 2 0 0 0 0 0 0 1 2 1 -1 -1 0 -1 -1 0 1 1 1 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11918 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 901 ... 950 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 901 0 0.639 2231029 0 2463 118 0 0.0459 0.2037 902 0 0.636 2230714 0 2439 124 0 0.0453 0.2119 903 0 0.636 2231296 0 2430 117 0 0.0450 0.2145 904 0 0.638 2231045 0 2412 127 1 0.0447 0.2033 905 0 0.637 2231842 0 2394 114 2 0.0444 0.2106 906 0 0.638 2232073 0 2397 109 1 0.0422 0.1913 907 0 0.639 2231342 0 2375 120 2 0.0450 0.1927 908 0 0.638 2231050 0 2355 129 0 0.0409 0.2029 909 0 0.637 2231160 0 2348 126 0 0.0436 0.1995 910 0 0.637 2231397 0 2360 117 3 0.0423 0.1676 911 0 0.638 2230927 0 2348 127 0 0.0442 0.1952 912 0 0.638 2231007 0 2344 123 0 0.0398 0.2030 913 0 0.636 2231317 0 2374 114 0 0.0425 0.1957 914 0 0.637 2230945 0 2410 119 3 0.0431 0.1807 915 0 0.638 2230657 0 2417 122 2 0.0439 0.1924 916 0 0.637 2230569 0 2444 125 2 0.0408 0.1957 917 0 0.637 2230031 0 2451 138 1 0.0426 0.1943 918 0 0.636 2230237 0 2448 122 1 0.0455 0.1905 919 0 0.637 2230366 0 2470 127 1 0.0440 0.1776 920 0 0.636 2230996 0 2487 116 1 0.0468 0.2093 921 0 0.638 2231164 0 2447 116 0 0.0462 0.2048 922 0 0.638 2231199 0 2443 114 0 0.0426 0.2018 923 0 0.637 2230724 0 2416 125 0 0.0425 0.2177 924 0 0.637 2230451 0 2390 126 0 0.0442 0.2150 925 0 0.637 2230652 0 2393 122 0 0.0450 0.2083 926 0 0.637 2230669 0 2397 131 1 0.0440 0.1949 927 0 0.637 2230635 0 2386 126 3 0.0445 0.1731 928 0 0.637 2230688 0 2380 125 2 0.0434 0.1469 929 0 0.637 2230562 0 2365 125 0 0.0461 0.1675 930 0 0.637 2231065 0 2362 121 0 0.0459 0.1889 931 0 0.636 2231724 0 2375 108 0 0.0448 0.1869 932 0 0.636 2232020 0 2406 106 1 0.0401 0.1799 933 0 0.637 2231121 0 2441 112 3 0.0385 0.1700 934 0 0.635 2231106 0 2406 116 5 0.0463 0.1506 935 0 0.637 2231426 0 2437 117 0 0.0430 0.2214 936 0 0.637 2230824 0 2451 124 1 0.0422 0.2033 937 0 0.634 2230818 0 2470 125 0 0.0437 0.2038 938 0 0.637 2230527 0 2428 135 0 0.0413 0.1907 939 0 0.637 2230995 0 2441 121 7 0.0440 0.1701 940 0 0.637 2230699 0 2500 124 2 0.0435 0.1829 941 0 0.636 2230574 0 2485 128 1 0.0414 0.1931 942 0 0.636 2230855 0 2466 125 2 0.0433 0.1776 943 0 0.635 2230915 0 2457 117 1 0.0471 0.1871 944 0 0.636 2231623 0 2467 107 1 0.0424 0.2030 945 0 0.637 2231466 0 2450 108 0 0.0437 0.2324 946 0 0.636 2231283 0 2427 113 0 0.0440 0.2243 947 0 0.635 2230871 0 2417 121 0 0.0445 0.2142 948 0 0.636 2230479 0 2420 126 0 0.0417 0.1911 949 0 0.635 2229806 0 2396 136 1 0.0439 0.1766 950 0 0.636 2230253 0 2380 124 5 0.0419 0.1496 1259 OUT OF 1301 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.86 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.552 96.652 58.022 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011969 0.010346 0.017235 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.266 2.601 23.058 COORDINATES OF UNIT CELL B-AXIS -15.289 84.868 43.650 COORDINATES OF UNIT CELL C-AXIS -13.244 -27.706 49.229 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.012 -0.088 0.062 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1259 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 388 81 118 142 117 86 104 118 96 SIGMAB (degree) 0.054 0.059 0.057 0.057 0.056 0.057 0.054 0.054 0.055 SIGMAR (degree) 0.109 0.109 0.106 0.097 0.094 0.108 0.119 0.116 0.107 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1259 STRONG REFLECTIONS ***** 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 1 0 0 0 0 0 1 0 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 1 0 0 0 -1 0 0 0 1 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 -1 0 0 1 2 2 1 -1 0 0 0 1 2 2 1 0 0 0 0 0 1 3 4 2 1 0 -1 0 0 1 6 11 8 3 0 -2 0 0 1 5 6 2 0 0 0 0 0 1 10 10 4 1 0 -1 0 0 2 15 29 18 4 0 -2 0 0 1 6 6 2 1 0 0 -1 0 1 7 8 4 1 0 0 -1 0 1 10 24 16 3 0 -1 0 0 0 1 1 1 0 0 0 -1 0 0 2 3 2 0 0 0 0 0 0 3 10 7 1 -1 -1 -1 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 0 -1 0 -1 -1 -1 0 2 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 1 1 -1 -1 0 0 0 1 0 1 1 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 2 6 4 0 -1 0 0 0 1 4 7 4 0 -1 -1 0 -1 1 3 5 2 0 -1 -1 0 0 1 13 35 24 5 0 -1 0 0 2 20 44 26 3 -1 -2 0 0 3 15 28 12 1 -1 0 0 0 3 30 78 58 15 0 -2 1 0 5 43100 67 11 0 -1 0 0 5 41 73 29 2 -1 0 0 0 3 19 57 51 14 0 -2 0 0 5 29 74 56 10 -1 -2 -1 0 5 34 58 21 2 -1 -1 -1 0 1 5 18 19 5 -1 -1 0 0 2 8 22 21 3 -1 -2 -1 0 1 12 18 8 0 -1 0 0 -1 0 1 3 3 0 -2 0 -1 -1 0 1 3 3 -1 -1 0 -1 -1 0 2 3 1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -2 -1 0 1 -1 -1 0 0 0 -2 0 0 0 -1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 1 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 1 2 1 0 0 0 1 -1 0 0 0 0 0 0 0 0 0 0 1 4 7 3 0 -1 -1 -1 0 1 3 3 1 0 -1 0 -1 0 0 1 1 0 0 0 0 -1 0 1 14 25 8 2 -1 -1 0 0 0 8 13 4 1 0 -1 -1 0 0 4 8 2 1 0 0 0 0 2 14 22 7 1 0 0 0 0 1 7 14 5 1 -1 0 0 0 1 4 10 4 0 0 0 0 0 1 6 7 3 0 -1 -1 0 0 1 3 4 2 0 0 -1 -1 0 0 2 3 2 0 0 0 0 -1 0 1 2 0 -1 -1 0 -1 0 0 1 1 0 0 0 0 -1 0 0 1 1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 11881 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 951 ... 1000 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 951 0 0.635 2229897 0 2379 130 0 0.0430 0.1645 952 0 0.636 2230152 0 2411 126 3 0.0434 0.1754 953 0 0.636 2230700 0 2385 119 1 0.0457 0.1950 954 0 0.635 2231154 0 2423 118 1 0.0396 0.2098 955 0 0.637 2231418 0 2407 113 0 0.0468 0.1987 956 0 0.636 2231424 0 2445 111 0 0.0439 0.2096 957 0 0.635 2230978 0 2438 118 0 0.0438 0.1961 958 0 0.635 2231389 0 2481 109 4 0.0460 0.1537 959 0 0.636 2230920 0 2456 119 2 0.0437 0.1643 960 0 0.635 2231244 0 2455 114 2 0.0447 0.1699 961 0 0.635 2231551 0 2466 109 1 0.0459 0.1641 962 0 0.636 2230770 0 2468 125 0 0.0467 0.1947 963 0 0.635 2230669 0 2477 125 0 0.0447 0.2060 964 0 0.636 2230836 0 2485 122 0 0.0462 0.1976 965 0 0.636 2231064 0 2479 118 0 0.0457 0.1873 966 0 0.636 2230559 0 2481 128 1 0.0432 0.1735 967 0 0.635 2230515 0 2472 129 2 0.0415 0.1695 968 0 0.635 2230491 0 2469 128 0 0.0412 0.1816 969 0 0.634 2230524 0 2449 130 1 0.0452 0.1799 970 0 0.634 2231078 0 2436 118 1 0.0428 0.1671 971 0 0.636 2230023 0 2399 139 3 0.0465 0.1592 972 0 0.635 2230630 0 2367 125 4 0.0446 0.1753 973 0 0.635 2230835 0 2374 123 5 0.0429 0.1815 974 0 0.636 2230850 0 2388 122 5 0.0403 0.1719 975 0 0.635 2230516 0 2390 124 1 0.0430 0.1911 976 0 0.636 2230320 0 2387 124 1 0.0418 0.1804 977 0 0.634 2229760 0 2363 138 1 0.0457 0.1770 978 0 0.635 2229857 0 2382 137 0 0.0388 0.1914 979 0 0.635 2229634 0 2413 144 0 0.0385 0.1968 980 0 0.634 2229766 0 2417 137 0 0.0458 0.1763 981 0 0.633 2230266 0 2445 132 3 0.0457 0.1750 982 0 0.633 2230016 0 2443 138 2 0.0451 0.1660 983 0 0.634 2230470 0 2449 129 2 0.0451 0.1511 984 0 0.634 2230260 0 2443 131 1 0.0446 0.1795 985 0 0.635 2230117 0 2457 139 2 0.0422 0.1701 986 0 0.633 2230056 0 2471 135 8 0.0425 0.1412 987 0 0.635 2230399 0 2466 133 3 0.0451 0.1651 988 0 0.634 2230734 0 2474 131 2 0.0438 0.1707 989 0 0.634 2230856 0 2471 124 0 0.0420 0.1746 990 0 0.636 2230679 0 2442 126 0 0.0463 0.1679 991 0 0.634 2230900 0 2451 126 0 0.0434 0.1449 992 0 0.634 2230163 0 2440 128 1 0.0449 0.1535 993 0 0.634 2230484 0 2410 129 0 0.0465 0.1632 994 0 0.635 2229923 0 2391 143 2 0.0437 0.1681 995 0 0.634 2230225 0 2389 137 6 0.0433 0.1586 996 0 0.633 2230046 0 2394 134 7 0.0466 0.1541 997 0 0.634 2230302 0 2385 131 2 0.0453 0.1807 998 0 0.633 2231233 0 2386 116 0 0.0439 0.1853 999 0 0.634 2230967 0 2446 119 4 0.0420 0.1521 1000 0 0.634 2231028 0 2437 114 0 0.0441 0.1829 1267 OUT OF 1307 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.97 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.09 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.557 96.679 57.969 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011968 0.010344 0.017251 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.272 2.603 23.053 COORDINATES OF UNIT CELL B-AXIS -15.282 84.913 43.623 COORDINATES OF UNIT CELL C-AXIS -13.232 -27.656 49.198 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.003 -0.087 0.062 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1267 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 396 82 118 145 116 82 103 121 101 SIGMAB (degree) 0.055 0.061 0.059 0.059 0.057 0.057 0.056 0.057 0.057 SIGMAR (degree) 0.105 0.104 0.102 0.095 0.093 0.106 0.114 0.111 0.103 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1267 STRONG REFLECTIONS ***** 0 0 0 0 1 0 1 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 1 2 2 0 -1 -2 0 0 0 1 1 1 0 0 -1 0 0 1 3 3 1 0 0 -1 0 0 1 5 10 7 2 -1 -1 0 0 1 4 5 2 0 0 0 0 0 2 9 9 4 1 0 -1 0 0 2 14 25 16 5 0 -2 0 0 0 4 4 2 1 0 0 0 0 1 6 7 5 1 0 -1 0 0 2 9 25 17 4 0 -2 0 0 0 2 2 1 0 0 0 -1 0 0 2 3 3 1 -1 0 -1 0 1 4 14 9 2 -1 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 1 2 1 0 -1 0 -1 0 -1 0 4 3 0 -1 0 0 -1 0 1 0 0 0 0 0 0 -1 -1 0 0 1 0 0 0 0 0 -2 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 -1 0 -1 0 0 1 1 0 -1 -1 0 -1 0 1 1 1 0 -1 0 0 0 0 0 2 5 4 0 -1 -2 0 0 0 4 7 4 0 -1 -2 0 0 1 3 3 1 0 0 0 0 0 2 12 33 25 6 -1 -1 0 0 3 23 44 26 3 -1 -1 0 0 3 16 23 8 1 0 -1 1 0 3 31 77 62 18 0 -3 -1 0 6 49100 68 12 -1 -3 -1 0 7 46 66 23 2 -1 -1 0 0 3 24 65 59 19 0 -2 -1 0 6 34 74 59 12 -1 -2 -1 0 7 42 60 19 2 -1 -2 -1 -1 0 7 25 25 8 -1 -2 -1 -1 1 9 25 24 6 -2 -2 -1 -1 2 15 24 9 1 -1 -2 -2 -1 -1 1 4 4 0 -1 0 -2 -1 0 2 5 6 1 -1 0 -2 -1 -1 2 5 2 -1 -1 0 0 0 -2 0 1 -1 -2 0 0 0 -2 -2 0 1 0 -2 0 0 0 -2 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 1 0 -1 0 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 0 0 0 0 0 0 -1 0 0 1 1 1 0 -1 -2 0 0 0 1 1 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 1 4 6 2 0 -1 -1 0 0 1 2 3 1 0 0 0 -1 0 1 1 1 1 0 0 -1 0 0 2 16 21 6 1 0 0 0 0 1 8 11 2 0 0 -1 0 0 1 5 7 1 0 0 -1 -1 0 2 15 20 7 2 -1 -1 -1 0 1 8 12 4 0 0 -1 -2 -1 1 6 11 3 0 0 -1 -1 -1 1 6 9 4 0 -1 0 -1 0 0 3 4 2 0 -1 -1 0 0 0 2 4 2 0 -1 0 -1 -1 0 1 3 1 -1 -1 0 -1 0 0 1 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 1 1 0 -1 0 0 0 -1 -1 1 1 1 -1 0 0 0 -1 0 0 0 0 -1 0 0 11847 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1001 ... 1050 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1001 0 0.633 2230918 0 2430 120 0 0.0439 0.1797 1002 0 0.633 2230393 0 2427 122 0 0.0427 0.1891 1003 0 0.634 2230492 0 2457 124 2 0.0461 0.1869 1004 0 0.633 2230991 0 2435 116 1 0.0474 0.1849 1005 0 0.632 2230965 0 2462 121 0 0.0442 0.1951 1006 0 0.634 2231461 0 2468 118 0 0.0439 0.1893 1007 0 0.633 2230762 0 2490 127 0 0.0435 0.1865 1008 0 0.632 2231061 0 2505 119 1 0.0404 0.2019 1009 0 0.633 2231340 0 2481 113 0 0.0421 0.1854 1010 0 0.632 2231337 0 2481 117 2 0.0422 0.1746 1011 0 0.633 2231383 0 2447 113 4 0.0436 0.1563 1012 0 0.632 2231249 0 2429 118 2 0.0450 0.1705 1013 0 0.633 2230234 0 2435 137 0 0.0420 0.1736 1014 0 0.632 2230936 0 2441 121 0 0.0458 0.1700 1015 0 0.632 2231928 0 2409 105 1 0.0486 0.1818 1016 0 0.633 2231667 0 2406 111 0 0.0449 0.1952 1017 0 0.633 2231764 0 2423 108 0 0.0412 0.1971 1018 0 0.632 2231827 0 2392 107 0 0.0401 0.1799 1019 0 0.633 2231264 0 2406 116 0 0.0446 0.1824 1020 0 0.631 2231565 0 2365 108 1 0.0456 0.1795 1021 0 0.631 2231193 0 2346 113 1 0.0430 0.1794 1022 0 0.633 2231518 0 2345 110 0 0.0444 0.1877 1023 0 0.633 2231614 0 2376 105 0 0.0463 0.1989 1024 0 0.633 2231885 0 2388 100 0 0.0455 0.1902 1025 0 0.632 2231572 0 2372 111 0 0.0409 0.1860 1026 0 0.632 2231152 0 2383 115 0 0.0449 0.1832 1027 0 0.631 2231169 0 2402 120 0 0.0470 0.1840 1028 0 0.631 2231434 0 2401 119 0 0.0467 0.1674 1029 0 0.632 2231301 0 2383 119 1 0.0467 0.1717 1030 0 0.631 2231242 0 2399 123 6 0.0413 0.1593 1031 0 0.631 2230813 0 2395 125 0 0.0434 0.1755 1032 0 0.631 2230944 0 2462 125 0 0.0427 0.1857 1033 0 0.631 2230802 0 2438 128 0 0.0448 0.1818 1034 0 0.631 2230765 0 2414 127 0 0.0400 0.1740 1035 0 0.631 2230714 0 2475 127 1 0.0426 0.1792 1036 0 0.630 2230266 0 2477 130 1 0.0442 0.1715 1037 0 0.630 2230315 0 2497 128 1 0.0418 0.1762 1038 0 0.630 2230489 0 2470 135 1 0.0440 0.1880 1039 0 0.629 2230622 0 2481 129 3 0.0458 0.1715 1040 0 0.630 2231178 0 2485 115 0 0.0440 0.1706 1041 0 0.631 2231531 0 2448 108 1 0.0468 0.1785 1042 0 0.631 2230789 0 2419 122 2 0.0442 0.1659 1043 0 0.629 2230750 0 2452 127 3 0.0449 0.1700 1044 0 0.631 2231055 0 2446 117 6 0.0400 0.1453 1045 0 0.630 2231522 0 2418 110 1 0.0422 0.1799 1046 0 0.630 2231541 0 2430 109 0 0.0440 0.1744 1047 0 0.629 2231453 0 2408 112 0 0.0460 0.1712 1048 0 0.630 2231172 0 2393 116 0 0.0430 0.1724 1049 0 0.630 2231022 0 2377 121 1 0.0426 0.1642 1050 0 0.629 2230950 0 2414 119 0 0.0452 0.1670 1243 OUT OF 1292 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.07 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.558 96.679 58.003 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011968 0.010344 0.017241 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.270 2.587 23.066 COORDINATES OF UNIT CELL B-AXIS -15.278 84.902 43.646 COORDINATES OF UNIT CELL C-AXIS -13.251 -27.685 49.217 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.005 -0.076 0.068 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1243 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 383 79 119 154 118 75 93 117 98 SIGMAB (degree) 0.057 0.062 0.059 0.060 0.058 0.059 0.057 0.058 0.058 SIGMAR (degree) 0.103 0.102 0.100 0.092 0.087 0.102 0.110 0.105 0.098 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1243 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 1 2 1 0 -1 -2 0 0 0 1 1 0 0 0 -1 0 1 1 2 2 1 1 0 -1 0 0 1 4 8 5 2 0 -2 -1 0 1 3 3 1 0 0 0 0 0 2 7 6 4 1 -1 -2 0 0 2 12 18 12 4 0 -1 -1 0 1 4 4 2 1 0 0 -1 0 2 6 6 5 2 0 -1 -1 -1 1 10 19 14 5 0 -3 -1 0 0 2 1 1 0 0 0 0 0 0 2 4 4 1 0 0 0 0 0 4 15 9 2 -1 -2 0 0 0 0 1 1 0 0 0 -1 -1 0 0 2 1 -1 -1 0 -1 -1 -1 1 6 3 0 -1 0 0 -1 -1 1 0 1 0 0 0 0 0 -1 0 1 0 0 0 0 0 -1 -1 -1 1 0 -2 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 1 0 1 1 0 0 0 1 0 0 0 0 -1 -2 0 0 0 0 1 1 0 0 -1 0 1 0 0 1 1 0 0 0 0 0 0 0 2 5 5 1 -2 -2 0 0 1 4 8 4 0 -1 -1 0 0 1 3 3 1 -1 -1 -1 -1 0 1 10 29 25 8 0 -2 0 -1 3 24 47 29 5 -1 -2 0 0 3 19 23 8 1 0 -1 -1 0 3 26 64 59 20 1 -2 -1 0 8 51100 70 15 0 -2 -1 0 8 49 61 20 3 -1 -2 -1 -1 2 22 56 56 20 0 -3 0 0 6 34 71 60 14 -1 -3 0 0 8 44 56 18 2 -1 -1 -1 -1 1 8 24 25 8 -1 -2 -1 -1 2 11 24 27 7 -1 -2 -1 -1 3 18 26 9 1 -1 -1 -1 -1 0 1 4 4 1 -2 0 -1 -1 0 2 6 7 1 -2 0 -1 -1 0 4 8 3 -1 -1 0 0 -1 0 1 0 -1 -3 0 0 0 -1 0 0 1 0 -2 0 0 0 -2 0 0 1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 5 5 1 1 0 1 0 0 0 2 2 1 0 0 0 0 0 0 2 1 0 0 0 0 0 0 2 17 19 5 1 -1 -1 0 0 1 9 8 1 0 0 -1 0 -1 1 4 4 1 0 0 -1 0 0 2 16 20 6 1 -1 -1 0 0 1 8 9 3 1 0 0 0 0 1 5 7 1 0 0 -1 -1 0 1 7 13 4 0 -1 -2 0 0 0 2 3 2 0 0 -1 0 0 0 2 4 1 0 0 -1 -1 -1 0 2 6 1 -1 -1 0 -1 -1 0 1 1 0 0 -1 0 0 0 0 0 1 0 0 0 0 0 -2 0 0 2 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 1 0 0 0 0 0 11882 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1051 ... 1100 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1051 0 0.629 2231321 0 2415 115 1 0.0479 0.1660 1052 0 0.630 2230971 0 2398 120 1 0.0451 0.1612 1053 0 0.630 2230730 0 2393 124 2 0.0453 0.1540 1054 0 0.629 2230277 0 2391 129 4 0.0447 0.1391 1055 0 0.630 2230485 0 2409 124 10 0.0439 0.1485 1056 0 0.629 2230505 0 2406 125 1 0.0439 0.1776 1057 0 0.628 2230611 0 2414 125 0 0.0434 0.1785 1058 0 0.627 2230744 0 2450 121 0 0.0407 0.1617 1059 0 0.629 2230096 0 2436 138 5 0.0414 0.1396 1060 0 0.628 2229650 0 2446 146 2 0.0441 0.1556 1061 0 0.628 2230104 0 2425 137 1 0.0448 0.1733 1062 0 0.629 2230043 0 2428 139 1 0.0424 0.1781 1063 0 0.628 2230633 0 2439 130 6 0.0425 0.1343 1064 0 0.629 2231051 0 2435 124 1 0.0453 0.1658 1065 0 0.629 2230927 0 2427 121 0 0.0446 0.1725 1066 0 0.627 2231228 0 2405 120 0 0.0395 0.1736 1067 0 0.628 2230770 0 2422 132 3 0.0427 0.1673 1068 0 0.629 2230579 0 2402 130 1 0.0426 0.1813 1069 0 0.628 2230723 0 2415 134 1 0.0440 0.1701 1070 0 0.629 2230971 0 2440 125 1 0.0397 0.1795 1071 0 0.630 2230924 0 2456 127 3 0.0455 0.1812 1072 0 0.627 2230259 0 2441 138 1 0.0470 0.1874 1073 0 0.628 2230389 0 2435 139 1 0.0382 0.1783 1074 0 0.627 2230748 0 2447 129 1 0.0416 0.1830 1075 0 0.628 2230930 0 2458 126 0 0.0447 0.1733 1076 0 0.628 2230829 0 2454 127 4 0.0430 0.1539 1077 0 0.626 2230705 0 2466 130 5 0.0426 0.1639 1078 0 0.628 2231032 0 2452 128 8 0.0418 0.1417 1079 0 0.628 2230701 0 2471 127 3 0.0405 0.1638 1080 0 0.628 2231143 0 2472 118 3 0.0428 0.1613 1081 0 0.627 2231056 0 2470 118 2 0.0432 0.1746 1082 0 0.628 2231583 0 2483 114 1 0.0444 0.1855 1083 0 0.629 2230840 0 2438 127 0 0.0420 0.1750 1084 0 0.627 2230516 0 2464 127 6 0.0452 0.1325 1085 0 0.628 2230312 0 2452 137 1 0.0407 0.1728 1086 0 0.628 2230675 0 2435 128 1 0.0399 0.1654 1087 0 0.626 2231281 0 2406 118 3 0.0453 0.1416 1088 0 0.625 2231801 0 2405 111 3 0.0460 0.1383 1089 0 0.627 2231959 0 2387 110 3 0.0425 0.1600 1090 0 0.628 2231797 0 2355 108 3 0.0401 0.1658 1091 0 0.628 2231329 0 2352 120 6 0.0408 0.1599 1092 0 0.626 2231741 0 2364 113 1 0.0394 0.1744 1093 0 0.626 2231669 0 2379 114 0 0.0410 0.1636 1094 0 0.627 2230843 0 2384 125 0 0.0423 0.1745 1095 0 0.628 2231344 0 2403 116 1 0.0424 0.1803 1096 0 0.628 2231521 0 2422 117 5 0.0428 0.1618 1097 0 0.626 2230742 0 2411 127 1 0.0427 0.1743 1098 0 0.628 2230710 0 2438 130 1 0.0413 0.1734 1099 0 0.627 2230656 0 2409 132 1 0.0419 0.1710 1100 0 0.625 2230444 0 2411 138 2 0.0404 0.1648 1267 OUT OF 1313 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.08 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.09 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.538 96.712 58.023 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011971 0.010340 0.017235 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.237 2.574 23.107 COORDINATES OF UNIT CELL B-AXIS -15.294 84.938 43.645 COORDINATES OF UNIT CELL C-AXIS -13.289 -27.688 49.228 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.004 -0.046 0.058 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1267 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 396 76 111 146 116 84 110 127 97 SIGMAB (degree) 0.058 0.062 0.060 0.061 0.058 0.059 0.058 0.060 0.059 SIGMAR (degree) 0.099 0.099 0.096 0.088 0.083 0.099 0.106 0.102 0.094 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1267 STRONG REFLECTIONS ***** 0 0 1 1 -1 0 0 0 0 0 0 1 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 1 0 1 1 0 -1 -1 0 0 0 1 1 1 0 0 0 0 0 1 2 2 1 0 0 -1 0 0 1 5 6 4 1 -1 -2 0 0 1 3 2 1 0 0 -1 0 0 1 6 5 2 1 0 -1 0 0 2 10 13 10 3 -1 -2 -1 0 1 3 3 2 0 0 0 0 0 1 4 5 4 1 0 0 0 0 1 6 15 12 4 0 -2 0 0 1 1 2 2 0 0 -1 0 0 0 2 3 4 1 0 -1 -1 0 0 3 14 10 1 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 -1 0 3 2 0 0 0 -1 -1 -1 1 6 5 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 2 1 0 0 0 0 -1 -1 -1 1 1 -1 0 0 0 0 1 0 1 -1 -2 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 -1 -1 0 0 0 0 1 1 0 -1 -1 0 0 0 0 1 0 0 0 0 0 -1 0 0 2 4 4 1 -1 -2 -1 0 1 5 8 5 1 -1 0 0 0 1 3 4 1 0 -1 -2 1 0 1 10 25 24 7 0 -2 1 0 3 26 49 31 5 0 -2 0 0 4 20 24 8 0 -1 -2 0 0 2 21 54 52 20 1 -3 0 0 6 51100 69 15 0 -3 -1 0 9 48 56 18 2 0 -1 -1 0 2 18 54 53 19 1 -2 -2 0 5 35 76 63 14 -1 -2 0 0 9 43 51 17 2 -1 -2 -1 -1 0 7 26 27 8 0 -1 -2 -1 2 12 27 30 7 -1 -1 -2 -1 4 19 25 10 1 -1 -1 -1 -1 -1 1 6 6 1 -1 0 -1 -1 -1 2 6 7 1 -1 0 -1 -1 0 4 8 3 0 -2 0 0 -1 -1 0 1 1 -2 0 0 0 -1 -2 0 0 0 -1 0 0 0 -2 -1 0 2 0 -2 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 1 0 1 0 0 0 0 -1 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 6 6 1 0 0 -2 0 0 0 2 3 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 3 17 18 4 1 -1 -1 0 0 1 9 8 1 0 0 0 1 0 1 6 4 1 0 0 0 0 0 2 16 17 6 1 -1 -2 0 0 1 8 8 3 1 0 -1 -1 0 1 6 6 1 0 0 -1 0 -1 1 7 12 4 0 -1 0 0 0 1 2 3 2 0 0 0 -1 0 1 2 3 1 0 0 0 -1 -1 0 2 7 2 -1 -1 0 -1 -1 0 1 2 1 0 -1 0 0 0 0 0 1 0 0 -1 0 0 -1 -1 0 2 0 -1 0 0 0 -1 -2 0 1 0 0 0 0 0 -1 -1 0 1 0 -1 0 0 11839 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1101 ... 1150 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1101 0 0.629 2230854 0 2410 131 2 0.0449 0.1873 1102 0 0.628 2231403 0 2429 117 1 0.0439 0.1722 1103 0 0.627 2231214 0 2430 116 1 0.0433 0.1730 1104 0 0.627 2230787 0 2453 124 8 0.0441 0.1266 1105 0 0.626 2231365 0 2431 117 10 0.0445 0.1233 1106 0 0.628 2232062 0 2406 104 0 0.0453 0.1860 1107 0 0.627 2231834 0 2392 108 0 0.0450 0.1712 1108 0 0.626 2231962 0 2402 105 0 0.0493 0.1759 1109 0 0.626 2231191 0 2407 116 1 0.0448 0.1686 1110 0 0.628 2231963 0 2416 105 1 0.0430 0.1574 1111 0 0.627 2231289 0 2424 114 1 0.0409 0.1446 1112 0 0.626 2232016 0 2458 104 1 0.0470 0.1608 1113 0 0.627 2232264 0 2413 100 4 0.0452 0.1455 1114 0 0.626 2232038 0 2408 105 0 0.0452 0.1710 1115 0 0.627 2232434 0 2394 94 2 0.0467 0.1447 1116 0 0.626 2231826 0 2423 109 1 0.0420 0.1534 1117 0 0.626 2231358 0 2444 116 1 0.0398 0.1737 1118 0 0.625 2231529 0 2448 111 1 0.0434 0.1777 1119 0 0.627 2231384 0 2467 122 1 0.0421 0.1661 1120 0 0.626 2231289 0 2434 118 0 0.0442 0.1972 1121 0 0.626 2230884 0 2436 124 0 0.0450 0.1802 1122 0 0.625 2230687 0 2432 124 0 0.0459 0.1548 1123 0 0.625 2230724 0 2443 127 4 0.0457 0.1447 1124 0 0.626 2231056 0 2441 114 3 0.0427 0.1496 1125 0 0.625 2230728 0 2455 128 0 0.0418 0.1661 1126 0 0.626 2231195 0 2463 122 0 0.0423 0.1715 1127 0 0.625 2231364 0 2425 117 1 0.0429 0.1673 1128 0 0.626 2231351 0 2399 120 0 0.0433 0.1707 1129 0 0.625 2231278 0 2428 124 1 0.0409 0.1630 1130 0 0.626 2231194 0 2430 121 0 0.0451 0.1828 1131 0 0.626 2230795 0 2418 131 1 0.0437 0.1708 1132 0 0.625 2230373 0 2426 138 1 0.0403 0.1699 1133 0 0.626 2230278 0 2433 134 6 0.0454 0.1306 1134 0 0.625 2230267 0 2446 136 6 0.0433 0.1500 1135 0 0.626 2230402 0 2434 135 0 0.0447 0.1850 1136 0 0.625 2230440 0 2448 135 0 0.0448 0.2027 1137 0 0.625 2230469 0 2481 132 1 0.0426 0.1930 1138 0 0.626 2231057 0 2469 124 0 0.0406 0.1950 1139 0 0.624 2230726 0 2467 129 1 0.0427 0.1906 1140 0 0.626 2230970 0 2440 125 3 0.0427 0.1715 1141 0 0.625 2230613 0 2430 134 2 0.0430 0.1715 1142 0 0.625 2230864 0 2431 130 4 0.0426 0.1511 1143 0 0.626 2231263 0 2425 123 1 0.0420 0.1782 1144 0 0.625 2230998 0 2451 124 3 0.0407 0.1721 1145 0 0.626 2230580 0 2437 128 3 0.0422 0.1554 1146 0 0.625 2230814 0 2447 125 6 0.0453 0.1329 1147 0 0.625 2230722 0 2434 129 4 0.0458 0.1454 1148 0 0.626 2231063 0 2429 115 2 0.0456 0.1656 1149 0 0.627 2231325 0 2432 118 4 0.0469 0.1349 1150 0 0.626 2231434 0 2441 115 2 0.0407 0.1525 1260 OUT OF 1297 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.14 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.10 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.521 96.757 58.031 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011973 0.010335 0.017232 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.207 2.574 23.151 COORDINATES OF UNIT CELL B-AXIS -15.320 84.994 43.626 COORDINATES OF UNIT CELL C-AXIS -13.323 -27.674 49.237 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.023 -0.018 0.040 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1260 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 390 85 124 146 112 80 104 118 94 SIGMAB (degree) 0.059 0.063 0.061 0.062 0.059 0.060 0.060 0.062 0.062 SIGMAR (degree) 0.097 0.095 0.094 0.087 0.084 0.098 0.103 0.099 0.092 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1260 STRONG REFLECTIONS ***** 0 0 0 0 -1 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 0 0 0 0 1 0 0 -1 1 0 0 0 0 0 0 -1 -1 0 0 0 1 1 1 0 -1 -1 0 0 0 1 1 0 0 0 -1 0 0 0 2 2 1 0 0 0 0 -1 1 5 8 5 1 -1 0 0 0 1 4 2 1 0 0 0 -1 -1 2 6 5 2 1 0 -1 -1 0 2 9 13 9 3 -1 -2 0 0 2 4 3 1 1 0 -1 0 0 2 5 4 3 1 -1 -1 0 0 1 6 12 11 3 -1 -2 0 0 1 3 2 1 1 0 0 -1 0 0 2 3 3 0 0 -1 -1 0 0 3 14 11 1 -1 -2 -1 -1 0 0 0 1 0 0 0 0 -1 0 0 2 3 0 -1 0 -1 -1 -1 1 7 6 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 1 2 0 0 0 0 -1 0 0 1 2 -1 0 0 0 0 0 0 0 0 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -2 0 -1 0 0 1 1 1 -1 -2 0 0 0 1 1 1 1 0 -1 0 1 0 0 2 5 4 1 -1 -1 0 -1 1 4 8 6 1 -2 -2 0 0 1 5 6 3 0 -1 -2 0 0 2 9 23 23 8 -1 -2 -1 0 4 23 46 33 7 -1 -2 0 0 4 23 27 10 1 -1 -2 1 0 3 19 49 55 22 1 -3 0 0 7 51100 76 18 0 -2 -2 0 9 48 53 18 2 -1 -2 -1 0 2 17 50 55 22 1 -3 -2 0 7 41 81 69 18 0 -3 -2 0 10 46 54 18 2 -1 -2 -1 -1 0 9 29 28 9 -1 -2 -2 -1 3 17 33 31 8 -1 -2 -1 -1 4 26 36 14 1 -2 -2 -2 -1 -1 1 7 7 1 -1 0 -1 -2 -1 3 8 8 2 -2 0 -2 -1 0 6 14 6 -1 -2 0 0 -1 -2 -1 1 0 -2 0 0 0 -3 -2 -1 1 1 -1 0 0 0 -2 -2 -1 3 2 -2 0 0 0 1 0 0 1 0 0 0 0 0 0 1 0 1 1 -1 0 0 0 0 0 0 0 1 0 0 0 -1 0 1 1 0 1 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 -1 1 0 0 1 1 0 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 2 9 9 2 0 -1 -2 -1 0 1 3 3 1 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 4 19 17 4 0 -2 -1 0 0 1 9 8 2 0 -1 0 0 0 1 7 5 0 0 0 0 0 0 3 14 14 5 1 -1 -1 0 0 1 7 7 2 0 -1 0 -1 0 0 5 5 1 0 0 0 -1 -1 1 8 15 6 0 -1 -1 0 0 0 2 3 1 0 -1 -1 0 0 0 1 2 1 0 0 0 -1 -1 0 3 10 4 -1 -2 0 0 0 0 1 2 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 -1 -1 2 4 1 0 0 0 0 -1 -1 1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 11908 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1151 ... 1200 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1151 0 0.625 2231193 0 2459 116 1 0.0448 0.1473 1152 0 0.626 2231640 0 2447 109 2 0.0397 0.1526 1153 0 0.625 2231811 0 2418 105 6 0.0479 0.1393 1154 0 0.625 2231725 0 2430 109 6 0.0421 0.1509 1155 0 0.626 2231468 0 2445 113 6 0.0426 0.1459 1156 0 0.625 2231481 0 2435 117 4 0.0486 0.1678 1157 0 0.626 2231334 0 2411 116 3 0.0409 0.1807 1158 0 0.626 2231902 0 2383 109 3 0.0426 0.1694 1159 0 0.626 2231555 0 2378 115 3 0.0416 0.1775 1160 0 0.626 2231709 0 2360 113 4 0.0435 0.1680 1161 0 0.626 2231555 0 2409 117 4 0.0435 0.1552 1162 0 0.628 2231819 0 2395 110 2 0.0474 0.1567 1163 0 0.626 2232036 0 2396 106 8 0.0414 0.1263 1164 0 0.625 2231496 0 2407 107 5 0.0435 0.1480 1165 0 0.626 2231749 0 2379 109 6 0.0402 0.1459 1166 0 0.627 2231683 0 2409 112 4 0.0431 0.1725 1167 0 0.626 2232247 0 2409 98 0 0.0461 0.1931 1168 0 0.626 2231862 0 2423 108 2 0.0458 0.1773 1169 0 0.626 2230899 0 2440 122 2 0.0420 0.1545 1170 0 0.627 2230771 0 2425 123 6 0.0441 0.1313 1171 0 0.626 2230839 0 2407 123 2 0.0429 0.1648 1172 0 0.625 2230775 0 2391 128 1 0.0429 0.1644 1173 0 0.625 2231880 0 2387 104 2 0.0441 0.1711 1174 0 0.625 2232058 0 2397 104 2 0.0447 0.1764 1175 0 0.627 2231499 0 2390 117 3 0.0427 0.1767 1176 0 0.626 2231478 0 2377 113 1 0.0462 0.1943 1177 0 0.626 2231815 0 2402 111 4 0.0428 0.1742 1178 0 0.626 2231427 0 2439 116 3 0.0474 0.1785 1179 0 0.627 2231491 0 2417 113 3 0.0423 0.1680 1180 0 0.626 2231113 0 2445 119 2 0.0415 0.1607 1181 0 0.628 2231293 0 2447 118 3 0.0415 0.1583 1182 0 0.626 2230649 0 2441 129 7 0.0401 0.1421 1183 0 0.627 2230725 0 2448 127 2 0.0438 0.1583 1184 0 0.626 2231106 0 2436 124 3 0.0436 0.1709 1185 0 0.626 2230987 0 2410 125 2 0.0434 0.1706 1186 0 0.626 2231626 0 2382 111 2 0.0433 0.1525 1187 0 0.626 2231475 0 2405 112 4 0.0420 0.1462 1188 0 0.626 2231496 0 2402 110 6 0.0419 0.1362 1189 0 0.626 2231805 0 2376 107 8 0.0451 0.1245 1190 0 0.625 2232035 0 2375 103 7 0.0425 0.1578 1191 0 0.626 2232052 0 2400 104 2 0.0437 0.2080 1192 0 0.626 2231893 0 2395 104 3 0.0407 0.1961 1193 0 0.626 2231570 0 2396 110 3 0.0424 0.1821 1194 0 0.626 2231327 0 2384 108 5 0.0425 0.1483 1195 0 0.625 2230717 0 2401 123 6 0.0451 0.1273 1196 0 0.626 2230285 0 2407 131 6 0.0451 0.1220 1197 0 0.626 2230972 0 2422 120 5 0.0465 0.1443 1198 0 0.626 2230696 0 2435 130 5 0.0402 0.1600 1199 0 0.627 2231092 0 2446 120 1 0.0376 0.1728 1200 0 0.627 2230484 0 2424 129 0 0.0434 0.1726 1255 OUT OF 1297 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.14 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.09 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.516 96.770 58.080 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011974 0.010334 0.017218 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.201 2.592 23.150 COORDINATES OF UNIT CELL B-AXIS -15.343 84.998 43.639 COORDINATES OF UNIT CELL C-AXIS -13.328 -27.704 49.276 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.022 -0.027 0.030 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1255 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 385 66 109 148 118 84 109 131 98 SIGMAB (degree) 0.060 0.065 0.062 0.063 0.060 0.061 0.062 0.063 0.060 SIGMAR (degree) 0.095 0.096 0.098 0.089 0.083 0.097 0.101 0.093 0.087 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1255 STRONG REFLECTIONS ***** 0 0 0 2 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -2 -1 0 0 0 1 0 0 -1 -1 0 1 0 0 1 1 0 0 -3 0 0 1 1 0 0 0 0 0 0 1 1 3 1 0 0 0 0 0 0 1 5 7 4 1 -1 -2 -1 0 1 3 2 1 0 0 0 -1 0 2 6 3 1 1 -1 -1 -1 0 2 8 10 7 2 -1 -1 0 0 1 2 2 1 1 0 -1 0 0 1 3 3 4 1 -1 -1 -1 0 1 5 13 11 4 -1 -2 0 0 1 1 1 1 1 0 0 0 0 0 1 3 5 1 0 -1 -1 -1 0 2 17 14 2 -1 -1 0 0 0 0 1 1 0 0 0 -1 -1 -1 -1 3 4 0 -1 0 -1 -1 -1 0 10 8 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 -1 1 2 0 0 0 0 -2 -1 -2 2 2 -1 0 0 0 0 0 0 0 0 -2 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 -1 -2 0 1 0 0 1 1 1 0 -2 0 0 0 0 1 1 0 -1 -1 0 0 0 1 2 5 4 1 -1 -3 0 0 1 5 10 8 2 -2 -2 0 0 1 5 8 3 0 -1 -2 0 0 2 8 21 22 8 0 -1 0 0 4 25 51 38 9 0 -2 -1 0 6 27 32 13 1 -1 -2 -1 0 3 17 45 51 22 2 -3 0 0 6 47100 80 23 1 -3 -1 1 13 54 59 22 2 -1 -2 -1 0 2 14 52 55 23 2 -3 -1 0 4 32 78 75 24 1 -3 -2 0 11 44 55 21 3 -1 -2 0 -1 0 7 31 32 10 -1 -3 -1 -1 1 11 30 38 13 -1 -1 -2 -1 3 16 28 14 1 -1 -1 -1 -2 -1 1 8 9 1 -1 0 -1 -1 0 2 6 10 3 -1 0 -2 -1 0 3 9 6 0 -1 0 0 -2 -1 -1 0 0 -1 0 0 0 -2 -1 0 0 -1 -1 0 0 0 -2 -2 0 3 1 -2 0 0 0 1 0 1 0 0 0 0 0 0 0 -1 1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 -1 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 -1 0 -1 0 0 2 2 0 -1 0 -2 0 0 1 1 0 0 0 0 -1 1 0 1 0 0 0 0 0 0 0 0 1 9 9 2 0 -1 -2 0 0 1 3 3 1 0 0 -1 0 0 0 2 1 1 0 0 -1 -1 0 4 18 17 5 0 -1 -2 -1 0 2 9 7 1 0 0 -1 0 0 1 5 4 0 0 0 -1 -2 -1 4 17 17 5 1 -1 -1 -1 0 1 6 6 2 1 0 -1 0 0 1 5 4 1 1 0 -1 -2 -1 2 11 18 6 0 -1 -1 0 0 0 2 3 2 0 -1 -2 -1 0 0 1 2 1 0 0 -1 -1 -1 0 3 12 5 -1 -1 0 0 0 0 0 3 2 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 6 2 -1 0 0 0 -1 -1 0 2 1 -1 0 0 0 -1 0 0 1 0 0 0 0 11852 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1201 ... 1250 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1201 0 0.626 2231051 0 2388 126 0 0.0463 0.1686 1202 0 0.626 2231105 0 2382 125 2 0.0398 0.1572 1203 0 0.627 2231229 0 2411 129 4 0.0431 0.1567 1204 0 0.626 2231305 0 2420 119 0 0.0446 0.1841 1205 0 0.626 2231349 0 2393 121 0 0.0428 0.1743 1206 0 0.626 2230784 0 2400 128 1 0.0433 0.1632 1207 0 0.625 2230861 0 2414 126 0 0.0431 0.1657 1208 0 0.625 2231000 0 2431 127 3 0.0453 0.1625 1209 0 0.626 2231081 0 2453 124 3 0.0429 0.1583 1210 0 0.627 2231140 0 2443 123 4 0.0408 0.1602 1211 0 0.626 2231251 0 2450 121 4 0.0424 0.1430 1212 0 0.626 2230785 0 2428 128 6 0.0442 0.1395 1213 0 0.626 2230770 0 2395 129 7 0.0420 0.1524 1214 0 0.626 2231440 0 2410 118 4 0.0457 0.1648 1215 0 0.626 2230997 0 2409 127 6 0.0433 0.1645 1216 0 0.625 2230992 0 2382 124 3 0.0434 0.1916 1217 0 0.626 2231352 0 2419 116 1 0.0408 0.1850 1218 0 0.626 2231600 0 2434 114 3 0.0419 0.1590 1219 0 0.627 2231695 0 2410 109 4 0.0441 0.1539 1220 0 0.625 2230887 0 2419 123 4 0.0424 0.1773 1221 0 0.626 2231322 0 2420 121 1 0.0428 0.1696 1222 0 0.627 2231094 0 2397 119 1 0.0438 0.1708 1223 0 0.625 2231174 0 2411 116 0 0.0423 0.1699 1224 0 0.627 2231360 0 2385 116 2 0.0465 0.1715 1225 0 0.625 2231475 0 2390 111 3 0.0434 0.1553 1226 0 0.626 2230933 0 2418 120 2 0.0440 0.1720 1227 0 0.626 2231231 0 2395 120 3 0.0455 0.1688 1228 0 0.626 2231825 0 2381 107 1 0.0430 0.1949 1229 0 0.626 2231988 0 2386 106 6 0.0434 0.1481 1230 0 0.625 2231740 0 2360 106 6 0.0468 0.1560 1231 0 0.626 2232290 0 2364 96 2 0.0405 0.1754 1232 0 0.625 2231795 0 2344 108 3 0.0460 0.1774 1233 0 0.625 2231945 0 2378 104 3 0.0431 0.1627 1234 0 0.625 2231299 0 2417 111 2 0.0417 0.1749 1235 0 0.625 2231584 0 2400 111 1 0.0412 0.1844 1236 0 0.625 2231601 0 2405 114 1 0.0443 0.1712 1237 0 0.624 2231471 0 2406 115 3 0.0421 0.1398 1238 0 0.625 2231431 0 2363 116 2 0.0453 0.1549 1239 0 0.625 2231489 0 2368 115 0 0.0441 0.1674 1240 0 0.626 2231520 0 2383 114 3 0.0430 0.1549 1241 0 0.625 2231982 0 2376 106 5 0.0409 0.1296 1242 0 0.624 2231956 0 2348 107 2 0.0457 0.1459 1243 0 0.626 2231947 0 2355 109 4 0.0403 0.1510 1244 0 0.625 2231401 0 2412 115 2 0.0418 0.1589 1245 0 0.626 2231155 0 2443 119 2 0.0435 0.1509 1246 0 0.626 2231368 0 2457 113 1 0.0413 0.1768 1247 0 0.625 2231505 0 2424 112 2 0.0454 0.1831 1248 0 0.625 2231489 0 2400 113 1 0.0436 0.1677 1249 0 0.626 2231512 0 2366 110 0 0.0445 0.1723 1250 0 0.625 2231339 0 2387 114 1 0.0408 0.1675 1265 OUT OF 1310 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.10 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.09 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.499 96.769 57.993 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011976 0.010334 0.017244 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.167 2.608 23.206 COORDINATES OF UNIT CELL B-AXIS -15.386 85.010 43.599 COORDINATES OF UNIT CELL C-AXIS -13.343 -27.649 49.200 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.024 0.011 -0.003 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1265 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 386 73 113 152 122 81 106 130 97 SIGMAB (degree) 0.061 0.066 0.062 0.063 0.061 0.062 0.063 0.064 0.063 SIGMAR (degree) 0.097 0.095 0.096 0.089 0.084 0.101 0.101 0.093 0.086 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1265 STRONG REFLECTIONS ***** 0 -1 0 1 0 -1 0 0 0 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 0 0 -1 0 0 1 1 0 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 1 2 2 0 -1 -1 0 0 1 1 1 1 0 0 0 0 0 1 3 3 1 0 0 0 -1 0 1 6 9 6 2 0 -2 0 0 1 2 2 1 0 0 -1 0 0 2 7 5 2 1 -1 -2 -1 0 2 9 11 8 4 0 -1 0 0 2 2 1 1 1 0 0 0 0 1 4 4 4 1 0 -1 -1 -1 1 6 15 11 3 -1 -2 1 0 1 2 1 2 1 0 1 0 -1 1 2 5 5 1 -1 -1 -1 -1 0 4 18 12 1 -1 -2 -1 -1 -1 0 1 1 0 -1 0 -2 0 0 0 5 4 0 -2 0 -1 -1 -1 1 12 6 -1 -3 0 0 -1 0 -1 1 1 0 0 0 0 0 0 0 3 4 -1 0 0 0 0 -1 0 6 3 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 1 1 1 -1 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1 2 1 0 0 0 0 0 1 3 5 5 1 -1 -2 0 0 1 7 11 8 2 -1 -2 -1 0 1 8 10 4 0 -1 -1 0 0 2 11 24 24 8 -1 -3 0 0 5 30 52 35 9 0 -2 -1 0 7 29 32 11 1 -1 -1 -1 0 3 17 46 51 20 1 -2 0 0 8 54100 74 19 0 -2 -1 0 12 50 47 14 2 -2 -1 -1 -1 2 19 54 55 19 1 -2 -1 0 7 42 80 67 18 0 -3 -1 0 11 45 50 15 2 -2 -1 0 -1 0 9 32 30 8 -1 -2 -1 -1 2 12 28 30 10 -1 -1 -2 0 5 20 32 12 0 -2 -1 -1 -1 -1 2 10 8 1 -2 0 -2 -1 -1 2 6 8 3 -1 0 -1 -1 0 5 13 6 -1 -1 0 0 0 -2 -1 1 0 -2 0 0 0 -1 -1 -1 0 0 0 0 0 0 -1 -2 0 5 1 -2 0 0 0 0 1 0 0 1 1 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 0 0 0 0 -1 0 1 0 0 0 1 0 0 1 0 0 0 1 0 1 1 0 0 0 1 4 3 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 1 1 0 1 0 -1 -1 0 4 12 10 2 -1 0 -1 0 0 2 5 4 1 0 -1 0 0 0 1 2 1 0 0 0 0 -1 0 5 16 12 3 0 -1 -1 -1 0 2 9 6 2 0 -1 -1 0 1 2 7 3 1 0 0 0 0 0 4 12 14 5 1 -1 -2 0 0 1 5 4 2 0 0 -1 0 0 1 5 3 1 0 0 0 -1 0 2 9 17 7 0 -2 -1 0 0 0 1 3 2 0 -1 0 0 0 0 1 2 1 0 0 0 -1 -1 0 4 13 6 -1 -1 0 -1 0 0 1 2 1 0 0 0 -1 0 0 1 1 1 0 0 0 0 -2 -1 1 8 4 0 0 0 0 0 1 1 2 1 1 0 0 0 0 0 1 0 0 0 0 0 11803 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1251 ... 1300 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1251 0 0.626 2231291 0 2401 112 3 0.0421 0.1467 1252 0 0.625 2231385 0 2383 117 1 0.0421 0.1601 1253 0 0.625 2231750 0 2395 111 3 0.0436 0.1454 1254 0 0.624 2232509 0 2397 99 2 0.0433 0.1524 1255 0 0.627 2232472 0 2360 98 3 0.0462 0.1636 1256 0 0.625 2232544 0 2384 96 8 0.0458 0.1224 1257 0 0.626 2232382 0 2408 99 3 0.0443 0.1453 1258 0 0.624 2232575 0 2418 96 3 0.0456 0.1430 1259 0 0.626 2232427 0 2426 99 4 0.0427 0.1692 1260 0 0.624 2231947 0 2412 110 0 0.0415 0.1982 1261 0 0.624 2231750 0 2425 115 0 0.0424 0.1777 1262 0 0.625 2230950 0 2421 121 2 0.0420 0.1595 1263 0 0.626 2230571 0 2419 128 2 0.0472 0.1713 1264 0 0.624 2230525 0 2437 126 4 0.0457 0.1432 1265 0 0.625 2230995 0 2425 118 6 0.0445 0.1337 1266 0 0.626 2231116 0 2412 125 5 0.0441 0.1546 1267 0 0.624 2230667 0 2426 127 5 0.0448 0.1574 1268 0 0.626 2230236 0 2445 137 6 0.0461 0.1515 1269 0 0.625 2230055 0 2427 137 4 0.0462 0.1436 1270 0 0.625 2229954 0 2444 136 1 0.0432 0.1788 1271 0 0.625 2230426 0 2468 129 1 0.0455 0.1698 1272 0 0.624 2230719 0 2461 130 3 0.0456 0.1654 1273 0 0.625 2230855 0 2461 126 1 0.0455 0.1696 1274 0 0.625 2230099 0 2450 140 4 0.0414 0.1619 1275 0 0.626 2230422 0 2452 132 3 0.0432 0.1651 1276 0 0.624 2230134 0 2454 139 2 0.0443 0.1666 1277 0 0.624 2230420 0 2464 135 2 0.0441 0.1830 1278 0 0.624 2230294 0 2483 137 1 0.0457 0.1755 1279 0 0.625 2229996 0 2476 137 3 0.0432 0.1613 1280 0 0.625 2230608 0 2475 132 4 0.0433 0.1602 1281 0 0.625 2230645 0 2470 132 1 0.0408 0.1620 1282 0 0.625 2230883 0 2453 130 4 0.0441 0.1616 1283 0 0.624 2230353 0 2442 136 4 0.0425 0.1690 1284 0 0.625 2230769 0 2434 124 2 0.0444 0.1673 1285 0 0.625 2230482 0 2476 135 2 0.0432 0.1681 1286 0 0.625 2230786 0 2449 127 1 0.0417 0.1607 1287 0 0.625 2231249 0 2433 113 2 0.0416 0.1478 1288 0 0.624 2230868 0 2411 124 2 0.0448 0.1480 1289 0 0.625 2230410 0 2417 129 2 0.0478 0.1514 1290 0 0.625 2231082 0 2433 120 6 0.0442 0.1337 1291 0 0.625 2230791 0 2442 125 4 0.0446 0.1594 1292 0 0.625 2230596 0 2427 127 5 0.0438 0.1572 1293 0 0.625 2230396 0 2445 134 5 0.0439 0.1574 1294 0 0.625 2230753 0 2470 129 1 0.0442 0.1631 1295 0 0.625 2230551 0 2472 135 0 0.0395 0.1867 1296 0 0.624 2230651 0 2466 134 0 0.0419 0.1874 1297 0 0.624 2230725 0 2440 126 2 0.0437 0.1735 1298 0 0.624 2230555 0 2448 131 0 0.0414 0.1667 1299 0 0.625 2230562 0 2447 130 1 0.0460 0.1615 1300 0 0.625 2230197 0 2435 143 0 0.0441 0.1771 1274 OUT OF 1324 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.11 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.09 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.470 96.796 57.971 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011980 0.010331 0.017250 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.127 2.623 23.239 COORDINATES OF UNIT CELL B-AXIS -15.427 85.036 43.594 COORDINATES OF UNIT CELL C-AXIS -13.358 -27.635 49.179 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.022 0.030 -0.027 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1274 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 396 82 115 144 114 77 104 132 106 SIGMAB (degree) 0.062 0.066 0.063 0.064 0.061 0.062 0.064 0.066 0.064 SIGMAR (degree) 0.097 0.095 0.096 0.090 0.085 0.100 0.100 0.091 0.085 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1274 STRONG REFLECTIONS ***** 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 1 0 1 0 0 -1 -1 0 0 1 1 0 0 0 0 0 0 1 2 2 2 0 -1 -1 0 0 1 1 1 1 0 0 0 0 1 2 5 3 2 1 -1 0 0 0 2 8 10 6 2 -1 -2 0 0 2 3 1 1 1 0 0 1 0 3 6 5 2 1 -1 -1 0 0 3 9 12 9 4 -1 -2 0 0 1 2 2 1 1 0 0 0 0 1 3 5 5 2 0 -1 -1 0 1 5 15 12 3 0 -2 0 0 0 1 2 2 0 -1 0 -1 0 0 1 6 7 1 -1 -2 -1 0 0 3 20 12 1 -1 -2 -1 0 0 0 2 2 0 0 0 -1 -1 -1 0 7 6 1 -1 0 -1 -1 -1 1 13 7 0 -1 0 0 -1 -1 0 1 1 0 0 0 0 0 -1 0 5 2 0 0 0 0 -1 -1 -1 5 3 -2 0 0 0 1 1 0 0 0 -1 0 0 0 0 0 0 1 0 -1 0 0 0 0 1 0 0 -1 -1 0 0 1 1 1 1 1 0 -1 -1 0 0 0 1 2 2 1 0 -1 0 0 0 1 2 2 1 0 -1 0 0 0 1 4 6 5 1 -1 -2 0 0 1 8 13 10 2 -1 -2 0 0 2 8 11 5 0 -1 -1 0 1 3 13 24 24 9 -1 -4 -1 0 6 32 55 39 11 -1 -3 0 0 8 28 31 13 1 -1 -1 -1 0 4 20 47 50 20 1 -3 -1 0 9 58100 71 19 0 -3 -1 0 12 50 46 15 2 -2 -2 -1 0 3 19 55 56 18 0 -2 -1 0 7 41 78 69 18 0 -2 -2 0 10 43 49 18 3 -1 -1 -2 -1 0 9 34 34 8 0 -2 -1 -1 2 13 33 38 11 -1 -2 -1 -1 3 19 36 19 3 -1 -1 -1 -1 -1 2 9 8 1 -1 0 0 -1 0 2 7 10 4 -1 0 -2 -2 -1 5 16 10 2 -2 0 0 -2 -2 -1 2 1 -1 0 0 0 -2 -1 0 0 1 0 0 0 0 -2 -1 0 4 2 0 0 0 0 0 1 1 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 1 0 0 1 0 0 0 0 1 1 1 0 0 0 0 -1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 4 4 1 0 0 0 -1 0 1 1 1 1 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 4 12 10 2 0 -1 -1 0 0 2 6 4 1 1 0 -1 0 0 1 2 2 0 0 0 0 -1 0 5 15 12 2 0 -1 -1 -1 0 2 8 5 1 0 0 0 -1 0 2 5 2 0 0 0 -1 -1 0 4 13 13 4 0 -1 -1 -1 0 1 4 3 2 0 -1 -1 -1 0 1 3 2 1 0 -1 -1 -2 -1 2 9 18 7 0 -1 -1 0 0 0 2 3 2 0 0 -1 0 0 0 2 2 1 0 0 -1 -2 -2 -1 4 15 8 0 -2 0 -1 0 0 1 3 2 0 -1 0 0 0 0 1 1 0 0 0 0 0 -3 -2 1 7 5 0 0 0 0 0 0 1 2 1 -1 0 0 0 0 0 -1 0 0 0 0 0 11893 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1301 ... 1350 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1301 0 0.625 2229933 0 2423 144 1 0.0469 0.1744 1302 0 0.626 2230619 0 2439 131 0 0.0453 0.1670 1303 0 0.625 2230576 0 2441 134 0 0.0460 0.1594 1304 0 0.625 2231176 0 2416 122 3 0.0495 0.1711 1305 0 0.625 2231492 0 2422 110 0 0.0416 0.1847 1306 0 0.625 2231476 0 2390 113 1 0.0453 0.1685 1307 0 0.626 2231300 0 2392 119 1 0.0460 0.1589 1308 0 0.625 2231078 0 2390 121 5 0.0449 0.1576 1309 0 0.626 2231233 0 2402 120 1 0.0464 0.1789 1310 0 0.626 2231399 0 2408 112 0 0.0439 0.1849 1311 0 0.625 2231668 0 2384 114 3 0.0433 0.1829 1312 0 0.626 2231045 0 2368 128 2 0.0450 0.1786 1313 0 0.626 2230457 0 2392 134 1 0.0455 0.1894 1314 0 0.626 2230480 0 2422 132 1 0.0445 0.1832 1315 0 0.625 2230866 0 2425 124 2 0.0444 0.1660 1316 0 0.626 2230152 0 2402 137 1 0.0458 0.1642 1317 0 0.626 2230197 0 2395 138 2 0.0447 0.1627 1318 0 0.625 2230152 0 2419 136 3 0.0439 0.1446 1319 0 0.626 2230741 0 2422 126 2 0.0421 0.1631 1320 0 0.626 2231190 0 2404 119 1 0.0437 0.1641 1321 0 0.626 2231295 0 2384 114 1 0.0452 0.1660 1322 0 0.626 2231243 0 2378 115 3 0.0457 0.1611 1323 0 0.626 2231359 0 2388 111 2 0.0412 0.1787 1324 0 0.626 2231264 0 2379 115 3 0.0423 0.1641 1325 0 0.627 2231789 0 2381 108 3 0.0415 0.1588 1326 0 0.627 2231617 0 2405 110 3 0.0425 0.1830 1327 0 0.627 2231371 0 2404 114 0 0.0414 0.1850 1328 0 0.626 2231414 0 2426 115 2 0.0413 0.1588 1329 0 0.627 2231124 0 2443 119 0 0.0457 0.1936 1330 0 0.627 2230450 0 2442 136 0 0.0403 0.1926 1331 0 0.627 2230280 0 2427 137 2 0.0451 0.1669 1332 0 0.629 2230395 0 2454 132 3 0.0469 0.1618 1333 0 0.628 2230295 0 2470 132 4 0.0439 0.1498 1334 0 0.627 2230327 0 2467 136 0 0.0447 0.1695 1335 0 0.627 2230529 0 2473 130 0 0.0442 0.1747 1336 0 0.628 2231020 0 2464 120 0 0.0439 0.1730 1337 0 0.628 2231219 0 2430 118 1 0.0468 0.1622 1338 0 0.629 2231444 0 2427 115 2 0.0446 0.1542 1339 0 0.629 2230764 0 2425 128 4 0.0475 0.1517 1340 0 0.629 2230366 0 2433 131 8 0.0462 0.1170 1341 0 0.630 2230805 0 2425 122 7 0.0457 0.1355 1342 0 0.630 2230722 0 2423 130 2 0.0436 0.1766 1343 0 0.629 2230983 0 2408 125 0 0.0421 0.1880 1344 0 0.629 2230831 0 2420 123 0 0.0458 0.1932 1345 0 0.631 2230510 0 2405 128 1 0.0422 0.1790 1346 0 0.630 2231100 0 2394 125 1 0.0454 0.1678 1347 0 0.630 2230512 0 2390 133 2 0.0452 0.1673 1348 0 0.630 2230660 0 2419 131 4 0.0435 0.1482 1349 0 0.631 2230727 0 2410 125 2 0.0451 0.1699 1350 0 0.631 2231035 0 2401 124 2 0.0458 0.1911 1210 OUT OF 1257 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.00 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.10 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.451 96.809 57.959 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011983 0.010330 0.017254 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.103 2.639 23.253 COORDINATES OF UNIT CELL B-AXIS -15.454 85.049 43.586 COORDINATES OF UNIT CELL C-AXIS -13.363 -27.626 49.168 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.023 0.037 -0.043 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1210 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 375 69 99 139 111 74 105 131 98 SIGMAB (degree) 0.061 0.065 0.062 0.062 0.059 0.062 0.064 0.066 0.064 SIGMAR (degree) 0.098 0.096 0.099 0.092 0.088 0.101 0.099 0.088 0.083 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1210 STRONG REFLECTIONS ***** 0 0 -1 0 0 0 -1 0 0 0 1 0 0 1 0 -1 0 0 0 0 1 0 0 -1 -1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 0 -1 0 1 1 1 1 0 -1 0 0 1 0 1 0 0 0 0 -1 0 0 0 1 2 1 0 0 0 0 0 1 3 4 2 0 -1 -1 0 0 1 1 1 0 0 0 0 1 0 2 4 3 1 0 0 -1 0 0 2 7 10 7 2 0 -1 0 0 1 2 1 1 0 0 0 0 0 3 5 3 2 1 -1 -2 0 0 3 8 11 9 3 -1 -1 0 0 1 2 2 1 0 0 0 -1 0 2 3 4 3 1 0 -2 -1 0 1 5 14 11 3 -1 -2 0 0 0 1 2 2 0 0 -1 -1 0 0 2 7 6 1 -1 -2 -1 -1 0 4 19 11 1 -1 -2 0 0 0 0 1 2 1 0 0 -1 -1 0 1 7 5 0 -1 0 0 -1 -1 1 11 6 0 -1 0 0 0 0 1 1 0 0 0 0 0 -1 -1 0 4 2 -1 0 0 0 -1 -1 0 4 3 -1 0 0 0 -1 0 1 1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 0 0 1 0 -1 -1 0 0 0 1 1 1 1 0 0 -1 0 0 0 0 1 2 1 0 -1 0 0 0 0 2 2 1 0 0 0 1 0 0 4 6 5 1 -1 -2 0 0 1 7 13 9 3 -1 -2 -1 0 2 9 11 5 1 -1 -2 0 0 2 11 21 21 7 -1 -2 0 0 4 30 54 35 9 0 -2 0 0 6 27 31 12 2 -1 -1 -1 0 3 19 46 45 14 -1 -1 -1 0 8 55100 65 16 0 -1 -1 0 10 43 46 17 2 0 0 -1 0 2 22 54 46 12 0 -2 0 0 6 38 78 58 13 0 -2 -1 0 6 35 48 18 3 -1 -2 -1 -1 1 11 31 25 4 -1 -2 -1 0 2 10 29 26 7 -1 -1 0 -1 2 14 31 15 2 -2 -1 -1 -1 -1 1 8 6 1 -1 0 -2 -1 0 1 4 6 2 -1 0 -2 -1 -1 3 11 6 1 -1 0 0 0 -1 -1 1 0 -1 0 0 0 -1 -1 0 1 0 -1 0 0 0 -1 -1 1 3 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 5 4 1 0 -1 0 0 0 1 2 1 0 -1 0 -1 0 0 0 1 0 0 0 0 1 0 0 5 12 10 2 0 -1 -1 0 0 3 6 3 1 0 0 -1 0 0 1 3 2 0 0 0 0 0 0 5 14 10 2 0 -1 -2 0 1 3 8 5 1 0 0 -1 0 1 2 5 2 0 0 0 0 -1 0 3 13 14 4 0 -1 -1 -1 0 1 4 3 1 0 0 0 -1 0 1 3 2 0 0 0 0 -1 -1 1 9 19 7 0 -1 -2 0 0 0 2 4 2 1 0 -1 0 0 0 1 2 1 0 0 0 -2 -1 0 4 13 7 0 -1 0 -1 -1 0 1 4 2 0 -1 0 -1 -1 0 1 1 0 0 -1 0 0 -1 -1 1 5 2 0 0 0 0 0 0 0 2 1 0 0 0 0 -1 0 0 0 0 0 0 0 11831 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1351 ... 1400 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1351 0 0.631 2231155 0 2375 122 2 0.0470 0.1867 1352 0 0.632 2230810 0 2370 125 0 0.0460 0.1711 1353 0 0.633 2230427 0 2382 132 1 0.0417 0.1830 1354 0 0.632 2230722 0 2417 128 1 0.0442 0.1733 1355 0 0.632 2230274 0 2433 128 2 0.0405 0.1658 1356 0 0.632 2230419 0 2447 131 2 0.0424 0.1589 1357 0 0.632 2230532 0 2423 126 2 0.0452 0.1552 1358 0 0.634 2230630 0 2417 129 4 0.0416 0.1701 1359 0 0.632 2231139 0 2377 119 2 0.0456 0.1691 1360 0 0.634 2231222 0 2383 120 2 0.0438 0.1728 1361 0 0.635 2231337 0 2377 115 2 0.0445 0.1633 1362 0 0.635 2231043 0 2368 122 1 0.0439 0.1854 1363 0 0.635 2231138 0 2388 118 3 0.0443 0.1640 1364 0 0.636 2231522 0 2390 113 1 0.0426 0.1860 1365 0 0.635 2231675 0 2382 110 1 0.0436 0.1712 1366 0 0.636 2230800 0 2398 125 2 0.0443 0.1687 1367 0 0.636 2230720 0 2399 127 2 0.0417 0.1655 1368 0 0.636 2230515 0 2429 127 2 0.0438 0.1609 1369 0 0.637 2230803 0 2432 128 1 0.0456 0.1589 1370 0 0.637 2230878 0 2427 120 1 0.0470 0.1471 1371 0 0.637 2230914 0 2459 124 2 0.0423 0.1464 1372 0 0.639 2230958 0 2478 123 2 0.0450 0.1634 1373 0 0.638 2231076 0 2475 124 2 0.0430 0.1746 1374 0 0.637 2230855 0 2461 124 2 0.0449 0.1761 1375 0 0.638 2230535 0 2478 127 4 0.0434 0.1613 1376 0 0.639 2231252 0 2474 117 4 0.0424 0.1590 1377 0 0.640 2231391 0 2438 114 0 0.0455 0.1709 1378 0 0.639 2231183 0 2439 117 5 0.0432 0.1502 1379 0 0.641 2231350 0 2434 118 3 0.0440 0.1707 1380 0 0.641 2231553 0 2429 110 1 0.0478 0.1608 1381 0 0.641 2231287 0 2419 120 3 0.0472 0.1629 1382 0 0.641 2231084 0 2423 122 1 0.0424 0.1823 1383 0 0.642 2231385 0 2448 113 0 0.0422 0.1766 1384 0 0.641 2231547 0 2452 112 0 0.0427 0.1754 1385 0 0.643 2231411 0 2430 113 2 0.0463 0.1520 1386 0 0.642 2231844 0 2375 115 3 0.0428 0.1651 1387 0 0.643 2231753 0 2397 111 2 0.0454 0.1559 1388 0 0.643 2231132 0 2411 119 2 0.0471 0.1451 1389 0 0.643 2231541 0 2401 117 1 0.0429 0.1623 1390 0 0.644 2232065 0 2388 104 2 0.0428 0.1641 1391 0 0.646 2231913 0 2344 105 0 0.0416 0.1743 1392 0 0.645 2231646 0 2353 113 1 0.0447 0.1686 1393 0 0.646 2231282 0 2368 116 3 0.0469 0.1571 1394 0 0.646 2231245 0 2371 115 4 0.0441 0.1584 1395 0 0.646 2230728 0 2387 123 2 0.0429 0.1603 1396 0 0.645 2231002 0 2387 123 4 0.0437 0.1756 1397 0 0.648 2231665 0 2366 108 2 0.0438 0.1643 1398 0 0.647 2232161 0 2403 102 2 0.0440 0.1506 1399 0 0.647 2231689 0 2420 111 4 0.0443 0.1493 1400 0 0.648 2231700 0 2421 109 3 0.0415 0.1441 1175 OUT OF 1222 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.85 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.10 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.437 96.834 57.886 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011985 0.010327 0.017275 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.088 2.633 23.252 COORDINATES OF UNIT CELL B-AXIS -15.465 85.050 43.637 COORDINATES OF UNIT CELL C-AXIS -13.345 -27.615 49.093 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.020 0.045 -0.039 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1175 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 373 63 95 135 112 75 100 124 90 SIGMAB (degree) 0.058 0.062 0.059 0.059 0.057 0.059 0.061 0.063 0.062 SIGMAR (degree) 0.102 0.101 0.105 0.096 0.088 0.104 0.105 0.091 0.086 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1175 STRONG REFLECTIONS ***** 0 0 0 1 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 1 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 -1 0 -1 0 0 1 0 0 0 0 -1 0 1 1 1 1 0 0 0 0 0 0 1 2 2 2 0 -1 -1 -1 0 1 1 0 0 0 0 0 0 0 2 3 3 2 0 0 -1 1 0 2 7 9 6 2 0 -1 -1 0 1 2 1 1 0 0 0 0 0 3 6 4 2 0 0 0 0 0 3 11 17 11 2 -1 -1 0 1 1 2 1 1 0 1 0 0 0 2 4 5 4 0 -1 -1 0 0 2 10 23 12 2 -1 -2 0 0 0 1 2 2 0 0 0 0 0 0 2 6 4 0 -1 0 0 -1 0 5 16 8 1 -1 0 0 0 0 1 2 2 0 0 0 0 0 0 1 4 3 0 -1 0 0 -1 -1 1 5 3 0 -1 0 0 0 -1 0 1 0 0 0 0 0 0 0 -1 3 1 0 0 0 0 -1 -1 -1 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 2 0 -1 0 -1 0 1 1 2 1 0 0 0 0 0 1 3 6 4 1 0 0 0 0 1 7 14 9 2 -1 -2 -1 0 3 7 9 4 0 -1 -2 0 0 3 13 27 21 5 0 -1 0 0 5 34 57 33 6 0 -1 0 0 6 23 26 11 1 -1 -1 0 0 4 29 63 42 9 0 -1 -1 0 8 51100 58 10 -1 -1 0 0 9 41 51 18 2 -1 -1 0 0 3 25 56 34 7 -1 -2 -1 0 5 26 67 43 7 -1 -2 0 0 5 30 47 18 2 0 -1 0 0 0 7 20 14 2 -1 -1 0 0 1 6 19 15 3 -1 -1 -1 -1 1 9 20 10 2 -1 0 0 0 -1 1 4 3 0 -1 0 -1 0 0 1 3 2 1 -1 0 -1 -1 0 1 5 3 1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 1 0 -1 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 2 4 3 1 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 1 0 0 0 0 0 0 0 3 10 8 2 0 0 -1 -1 0 1 5 3 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 5 15 12 3 0 -1 -1 0 0 2 7 4 0 0 0 0 1 0 2 4 2 0 0 0 0 0 -1 3 16 20 5 0 -1 -1 0 0 1 4 4 1 0 0 0 1 1 1 3 1 0 0 0 0 -1 0 1 8 16 6 0 -1 -1 -1 0 1 2 4 2 1 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 2 8 4 0 -1 0 0 0 0 1 3 2 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 3 1 -1 0 0 0 0 0 0 2 1 0 0 0 0 0 0 -1 0 0 0 0 0 11784 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1401 ... 1450 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1401 0 0.648 2231637 0 2438 112 7 0.0456 0.1321 1402 0 0.647 2231815 0 2446 110 2 0.0412 0.1553 1403 0 0.650 2232082 0 2469 105 2 0.0435 0.1574 1404 0 0.648 2232471 0 2464 98 1 0.0458 0.1760 1405 0 0.649 2232239 0 2445 104 2 0.0407 0.1499 1406 0 0.650 2232150 0 2443 101 3 0.0435 0.1349 1407 0 0.650 2231891 0 2460 104 4 0.0457 0.1467 1408 0 0.649 2231851 0 2447 103 2 0.0441 0.1532 1409 0 0.653 2231679 0 2430 108 3 0.0454 0.1363 1410 0 0.651 2231656 0 2442 111 3 0.0428 0.1396 1411 0 0.651 2231587 0 2421 113 3 0.0449 0.1394 1412 0 0.651 2231683 0 2413 108 4 0.0417 0.1585 1413 0 0.651 2232299 0 2397 102 2 0.0393 0.1623 1414 0 0.652 2232587 0 2394 95 3 0.0438 0.1441 1415 0 0.652 2231453 0 2372 115 5 0.0457 0.1298 1416 0 0.652 2231329 0 2371 120 5 0.0449 0.1333 1417 0 0.652 2231788 0 2337 110 6 0.0457 0.1393 1418 0 0.653 2232086 0 2349 104 7 0.0454 0.1421 1419 0 0.653 2232291 0 2332 104 3 0.0466 0.1478 1420 0 0.654 2232411 0 2365 102 2 0.0433 0.1346 1421 0 0.654 2232610 0 2383 100 3 0.0414 0.1405 1422 0 0.654 2232356 0 2382 106 3 0.0440 0.1498 1423 0 0.655 2232409 0 2402 101 2 0.0422 0.1465 1424 0 0.655 2232964 0 2429 93 2 0.0453 0.1541 1425 0 0.655 2232963 0 2444 94 2 0.0434 0.1519 1426 0 0.657 2232468 0 2438 99 3 0.0445 0.1281 1427 0 0.657 2232417 0 2448 103 2 0.0414 0.1373 1428 0 0.657 2232581 0 2436 98 1 0.0439 0.1483 1429 0 0.656 2232267 0 2477 99 2 0.0410 0.1525 1430 0 0.656 2232640 0 2486 95 1 0.0421 0.1617 1431 0 0.656 2232904 0 2491 92 1 0.0398 0.1765 1432 0 0.657 2232917 0 2437 93 3 0.0393 0.1712 1433 0 0.658 2232503 0 2427 98 5 0.0426 0.1495 1434 0 0.657 2232174 0 2406 101 6 0.0445 0.1456 1435 0 0.659 2232137 0 2408 103 3 0.0420 0.1615 1436 0 0.658 2232348 0 2426 102 5 0.0395 0.1600 1437 0 0.658 2232066 0 2421 109 5 0.0407 0.1546 1438 0 0.658 2232304 0 2416 102 2 0.0381 0.1612 1439 0 0.660 2232064 0 2400 113 4 0.0400 0.1478 1440 0 0.659 2232533 0 2397 101 5 0.0407 0.1315 1441 0 0.660 2232051 0 2405 106 2 0.0471 0.1533 1442 0 0.661 2231985 0 2381 107 5 0.0415 0.1265 1443 0 0.660 2231984 0 2374 108 2 0.0464 0.1410 1444 0 0.660 2232082 0 2396 105 2 0.0432 0.1305 1445 0 0.662 2232213 0 2378 103 1 0.0403 0.1357 1446 0 0.660 2232212 0 2395 105 1 0.0425 0.1349 1447 0 0.660 2232814 0 2399 94 3 0.0386 0.1355 1448 0 0.662 2232477 0 2415 99 0 0.0409 0.1499 1449 0 0.661 2232448 0 2423 104 3 0.0421 0.1280 1450 0 0.662 2232658 0 2431 100 4 0.0398 0.1286 1091 OUT OF 1148 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.75 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.471 96.882 57.778 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011980 0.010322 0.017308 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.128 2.594 23.242 COORDINATES OF UNIT CELL B-AXIS -15.441 85.057 43.739 COORDINATES OF UNIT CELL C-AXIS -13.313 -27.604 48.980 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.091 0.056 -0.006 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1091 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 359 59 84 116 105 73 94 114 84 SIGMAB (degree) 0.055 0.060 0.055 0.054 0.054 0.056 0.057 0.059 0.059 SIGMAR (degree) 0.107 0.104 0.109 0.103 0.096 0.111 0.114 0.099 0.089 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1091 STRONG REFLECTIONS ***** 0 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 0 1 0 0 0 0 -1 0 0 0 1 1 1 0 0 -1 0 0 1 1 3 2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 3 3 2 0 0 -1 0 0 1 7 12 6 1 0 -1 0 0 1 2 1 1 0 0 0 0 0 2 6 7 3 1 0 -1 -1 0 3 18 33 15 3 0 -1 0 0 1 1 1 2 0 0 0 0 0 2 5 9 5 1 0 0 1 0 3 16 31 13 2 -1 0 0 0 0 1 2 2 0 0 -1 0 0 1 2 6 3 0 -1 -1 0 0 1 5 11 5 1 -1 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 1 2 1 0 -1 0 0 0 0 1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 0 3 6 4 1 0 -1 -1 0 1 6 11 7 1 0 -1 0 0 1 5 6 4 0 0 0 0 0 3 18 34 19 4 0 -1 -1 0 4 31 52 26 5 0 -1 0 0 4 19 24 11 1 -1 -1 0 0 5 39 82 42 9 0 -1 -1 0 7 53100 51 10 0 0 0 0 7 41 57 20 2 0 0 0 0 3 24 59 31 7 0 -1 0 1 4 28 61 36 7 0 -1 0 0 4 28 45 15 2 -1 0 0 0 1 5 14 9 2 0 -1 1 0 1 5 13 11 2 -1 0 0 0 1 6 13 6 2 0 -1 -1 0 0 1 1 1 0 -1 0 -1 0 0 1 2 1 0 0 0 0 0 0 1 2 1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 1 0 0 0 -1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 8 8 2 0 0 0 0 0 2 4 2 0 0 0 0 0 0 1 1 1 0 0 0 1 0 0 4 15 17 5 0 0 -1 0 0 3 8 5 1 0 0 -1 1 1 2 2 1 0 0 0 0 -1 0 2 15 23 7 1 0 0 -1 0 2 5 5 2 0 0 0 0 0 1 2 1 0 0 0 0 -1 0 0 6 12 5 1 -1 -1 -1 0 1 2 4 2 0 0 -1 -1 0 0 1 1 0 0 0 -1 -2 -1 0 1 3 2 0 -1 0 -1 0 0 1 1 1 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 -1 0 0 1 0 0 0 0 0 -1 0 1 1 0 0 0 0 0 0 1 1 0 0 0 0 11875 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1451 ... 1500 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1451 0 0.661 2232560 0 2436 99 1 0.0419 0.1519 1452 0 0.663 2232360 0 2449 102 3 0.0450 0.1422 1453 0 0.662 2232961 0 2458 92 1 0.0461 0.1409 1454 0 0.664 2232825 0 2458 94 4 0.0449 0.1409 1455 0 0.663 2233116 0 2419 91 3 0.0427 0.1519 1456 0 0.664 2232911 0 2417 95 3 0.0419 0.1575 1457 0 0.663 2232640 0 2424 98 4 0.0426 0.1550 1458 0 0.664 2232320 0 2431 101 5 0.0406 0.1608 1459 0 0.663 2232068 0 2468 111 4 0.0430 0.1527 1460 0 0.664 2232913 0 2425 93 4 0.0430 0.1379 1461 0 0.664 2232726 0 2419 98 2 0.0429 0.1400 1462 0 0.665 2233025 0 2382 88 0 0.0425 0.1448 1463 0 0.665 2232982 0 2371 90 1 0.0472 0.1479 1464 0 0.665 2232631 0 2356 94 3 0.0445 0.1301 1465 0 0.665 2232661 0 2344 96 2 0.0447 0.1520 1466 0 0.665 2232989 0 2382 86 0 0.0467 0.1267 1467 0 0.664 2232394 0 2381 100 2 0.0454 0.1398 1468 0 0.665 2232350 0 2413 103 4 0.0417 0.1449 1469 0 0.666 2232796 0 2401 98 2 0.0379 0.1391 1470 0 0.665 2232957 0 2395 92 1 0.0454 0.1418 1471 0 0.666 2233032 0 2419 89 1 0.0426 0.1408 1472 0 0.667 2232659 0 2421 98 4 0.0453 0.1245 1473 0 0.666 2232677 0 2457 100 1 0.0473 0.1650 1474 0 0.668 2232401 0 2452 101 2 0.0432 0.1635 1475 0 0.667 2232418 0 2466 101 2 0.0418 0.1564 1476 0 0.667 2232962 0 2457 92 5 0.0392 0.1512 1477 0 0.668 2232865 0 2436 93 3 0.0423 0.1325 1478 0 0.668 2233216 0 2413 89 6 0.0391 0.1218 1479 0 0.668 2232891 0 2374 93 6 0.0433 0.1273 1480 0 0.669 2233296 0 2363 85 3 0.0434 0.1240 1481 0 0.669 2233125 0 2364 86 5 0.0426 0.1140 1482 0 0.668 2233354 0 2386 86 2 0.0461 0.1474 1483 0 0.669 2232895 0 2368 93 3 0.0428 0.1401 1484 0 0.669 2233181 0 2414 88 1 0.0427 0.1376 1485 0 0.670 2233601 0 2378 79 0 0.0460 0.1386 1486 0 0.670 2233475 0 2347 83 1 0.0453 0.1241 1487 0 0.670 2233372 0 2335 83 2 0.0412 0.1341 1488 0 0.669 2233702 0 2392 75 4 0.0419 0.1222 1489 0 0.669 2233337 0 2414 83 4 0.0412 0.1308 1490 0 0.669 2233398 0 2434 86 2 0.0438 0.1680 1491 0 0.671 2232879 0 2450 93 4 0.0437 0.1753 1492 0 0.670 2232728 0 2468 99 3 0.0386 0.1506 1493 0 0.671 2232406 0 2460 97 3 0.0408 0.1247 1494 0 0.671 2232688 0 2477 96 4 0.0454 0.1055 1495 0 0.670 2233118 0 2473 93 3 0.0379 0.1229 1496 0 0.672 2233276 0 2512 88 3 0.0449 0.1472 1497 0 0.671 2233066 0 2529 91 4 0.0420 0.1229 1498 0 0.671 2232844 0 2495 92 6 0.0444 0.1180 1499 0 0.673 2232658 0 2468 94 6 0.0449 0.1332 1500 0 0.671 2233060 0 2456 88 4 0.0436 0.1376 1023 OUT OF 1077 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.69 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.11 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.497 96.940 57.705 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011976 0.010316 0.017329 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.151 2.580 23.260 COORDINATES OF UNIT CELL B-AXIS -15.463 85.064 43.846 COORDINATES OF UNIT CELL C-AXIS -13.299 -27.618 48.890 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.165 0.073 0.002 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 1023 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 345 59 79 105 93 67 85 106 82 SIGMAB (degree) 0.054 0.060 0.054 0.051 0.051 0.053 0.054 0.056 0.058 SIGMAR (degree) 0.106 0.099 0.108 0.104 0.098 0.111 0.115 0.100 0.090 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1023 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 2 2 0 0 -2 0 0 0 1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 1 8 13 6 1 0 -1 0 1 1 1 1 1 1 0 0 0 0 2 6 8 5 1 0 0 -1 0 3 20 39 17 2 0 -1 0 1 1 1 2 1 0 0 0 0 0 2 5 8 4 0 0 0 0 0 3 14 27 12 2 0 0 -1 0 0 1 1 1 0 0 -1 0 0 1 2 3 2 0 0 -1 -1 0 2 4 6 4 1 -1 -1 0 0 0 0 1 0 0 0 0 -1 0 0 0 1 1 0 -1 0 -1 0 0 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 -1 0 0 0 -1 0 0 1 1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 3 7 4 1 0 -1 0 0 0 4 9 5 1 0 -1 -1 0 1 4 6 3 0 0 -1 0 0 2 17 40 20 4 0 -1 -1 0 4 26 48 24 5 0 0 0 0 3 16 23 10 1 0 -1 0 0 4 40 89 42 7 0 -1 0 0 7 52100 47 8 0 -1 0 0 6 38 59 21 3 0 -1 -1 0 3 23 53 29 6 0 0 0 0 5 30 55 32 6 0 0 0 0 4 30 43 16 2 0 -1 0 0 1 4 9 7 2 -1 -1 0 0 1 5 9 8 2 -1 -1 0 0 1 7 10 4 0 0 -1 0 0 0 1 2 1 0 -1 0 -1 -1 0 1 1 2 0 0 0 0 0 0 1 1 1 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -2 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 1 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 1 0 0 -1 0 0 1 0 0 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 -1 0 -1 0 0 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 2 6 7 2 0 -1 -1 -1 0 1 3 2 0 0 0 1 -1 0 0 1 1 0 0 0 -1 -1 0 2 14 17 5 1 0 -1 0 0 1 6 4 1 0 0 0 -1 0 1 2 1 0 0 0 0 0 0 2 14 19 7 1 0 0 0 0 2 5 4 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 5 9 3 0 0 -1 0 0 1 2 2 1 0 0 -1 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11852 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1501 ... 1550 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1501 0 0.673 2233194 0 2408 91 4 0.0416 0.1161 1502 0 0.671 2232955 0 2404 91 2 0.0477 0.1479 1503 0 0.673 2233065 0 2381 89 3 0.0456 0.1191 1504 0 0.672 2233569 0 2348 85 1 0.0441 0.1311 1505 0 0.672 2233747 0 2342 78 1 0.0451 0.1299 1506 0 0.673 2233150 0 2342 87 2 0.0441 0.1292 1507 0 0.674 2233405 0 2352 85 3 0.0407 0.1273 1508 0 0.673 2232806 0 2340 96 5 0.0452 0.1061 1509 0 0.672 2232596 0 2349 101 3 0.0452 0.1123 1510 0 0.671 2232997 0 2376 91 5 0.0438 0.1077 1511 0 0.674 2232865 0 2404 96 7 0.0429 0.1277 1512 0 0.674 2232705 0 2431 97 2 0.0475 0.1693 1513 0 0.674 2232852 0 2435 91 2 0.0426 0.1463 1514 0 0.673 2232609 0 2453 100 3 0.0420 0.1398 1515 0 0.673 2232978 0 2453 90 4 0.0414 0.1150 1516 0 0.675 2232653 0 2431 94 2 0.0443 0.1365 1517 0 0.675 2233540 0 2440 83 1 0.0466 0.1664 1518 0 0.675 2233304 0 2447 86 0 0.0414 0.1479 1519 0 0.675 2233186 0 2416 88 0 0.0428 0.1420 1520 0 0.674 2232924 0 2390 90 1 0.0429 0.1345 1521 0 0.675 2233193 0 2357 84 1 0.0439 0.1362 1522 0 0.674 2232961 0 2384 88 1 0.0452 0.1284 1523 0 0.675 2233126 0 2372 84 2 0.0442 0.1105 1524 0 0.675 2233114 0 2348 87 1 0.0386 0.1329 1525 0 0.675 2233219 0 2373 87 1 0.0420 0.1353 1526 0 0.676 2233990 0 2404 70 1 0.0428 0.1434 1527 0 0.676 2233817 0 2407 76 1 0.0408 0.1353 1528 0 0.676 2233217 0 2431 87 2 0.0444 0.1325 1529 0 0.676 2232958 0 2443 94 2 0.0449 0.1241 1530 0 0.676 2232865 0 2448 94 2 0.0405 0.1222 1531 0 0.675 2233208 0 2457 87 2 0.0431 0.1204 1532 0 0.676 2233770 0 2473 73 1 0.0433 0.1018 1533 0 0.676 2233999 0 2491 74 0 0.0428 0.1383 1534 0 0.677 2233659 0 2482 82 1 0.0437 0.1273 1535 0 0.675 2233479 0 2437 83 0 0.0456 0.1154 1536 0 0.678 2233309 0 2410 85 2 0.0418 0.1049 1537 0 0.676 2233537 0 2404 81 1 0.0406 0.1150 1538 0 0.677 2233634 0 2386 75 3 0.0410 0.1285 1539 0 0.677 2233315 0 2394 81 2 0.0416 0.1340 1540 0 0.677 2233688 0 2386 72 3 0.0482 0.1241 1541 0 0.679 2233533 0 2401 79 2 0.0483 0.1393 1542 0 0.679 2233267 0 2399 82 0 0.0481 0.1205 1543 0 0.678 2232635 0 2390 94 0 0.0458 0.1230 1544 0 0.677 2232742 0 2389 90 1 0.0448 0.1146 1545 0 0.678 2233150 0 2415 82 2 0.0433 0.1177 1546 0 0.678 2233522 0 2434 80 5 0.0433 0.1209 1547 0 0.679 2233726 0 2430 76 4 0.0450 0.1419 1548 0 0.678 2233696 0 2435 75 4 0.0429 0.1280 1549 0 0.678 2233455 0 2424 80 5 0.0429 0.1210 1550 0 0.679 2233163 0 2421 88 3 0.0432 0.1150 967 OUT OF 1005 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.70 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.09 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.490 96.971 57.737 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011978 0.010312 0.017320 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.149 2.574 23.237 COORDINATES OF UNIT CELL B-AXIS -15.457 85.078 43.889 COORDINATES OF UNIT CELL C-AXIS -13.293 -27.648 48.913 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.179 0.059 0.015 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 967 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 327 56 72 97 86 64 77 99 79 SIGMAB (degree) 0.053 0.059 0.053 0.051 0.051 0.054 0.055 0.056 0.058 SIGMAR (degree) 0.104 0.097 0.105 0.105 0.096 0.104 0.112 0.100 0.086 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 967 STRONG REFLECTIONS ***** 0 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 -1 0 0 0 0 1 0 0 0 -1 0 1 0 1 2 2 1 0 0 -1 0 0 0 1 1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 6 11 6 1 0 0 0 0 0 1 1 0 0 0 0 0 0 2 4 5 3 0 0 -1 0 1 4 20 37 17 1 0 -1 0 0 1 0 1 1 0 0 0 0 0 1 2 5 3 0 0 1 0 1 4 13 25 13 1 0 0 0 0 1 0 1 0 0 0 0 -1 0 0 1 2 2 0 0 -1 0 1 2 3 5 3 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 1 1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 1 0 0 1 0 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1 1 0 0 0 0 0 1 1 3 6 4 1 0 -1 0 0 1 4 7 5 2 0 -1 0 0 1 4 6 3 1 0 -1 0 0 2 16 39 20 3 0 -1 0 0 3 23 45 23 5 0 -1 0 0 3 17 25 11 2 0 -1 0 1 5 40 87 42 6 0 -1 0 0 7 51100 51 10 0 0 -1 0 6 43 67 25 3 0 0 0 1 4 25 54 27 5 0 -1 0 0 5 29 57 35 8 0 -1 0 0 4 30 48 18 2 0 -1 -1 0 2 6 10 7 1 0 0 0 0 1 6 10 10 2 0 -1 -1 0 1 6 10 4 0 0 -1 0 -1 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 1 0 -1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 2 2 1 1 0 -1 1 0 0 1 0 1 0 0 1 0 1 0 0 0 0 0 0 1 0 0 2 7 8 3 0 0 -1 0 1 1 2 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 3 17 21 6 1 0 0 -1 0 2 5 3 1 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 2 17 21 6 0 0 0 -1 0 1 4 3 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 5 7 2 0 0 -1 -1 0 1 2 2 1 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 1 1 0 0 11827 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1551 ... 1600 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1551 0 0.678 2233393 0 2414 83 1 0.0440 0.1222 1552 0 0.678 2233550 0 2379 83 2 0.0418 0.1440 1553 0 0.680 2233391 0 2339 84 2 0.0369 0.1334 1554 0 0.679 2233736 0 2364 77 1 0.0452 0.1248 1555 0 0.679 2233628 0 2369 77 3 0.0390 0.1019 1556 0 0.680 2233337 0 2384 84 2 0.0425 0.1349 1557 0 0.680 2233433 0 2371 81 4 0.0440 0.1120 1558 0 0.678 2233640 0 2374 78 4 0.0445 0.1184 1559 0 0.679 2233101 0 2410 86 2 0.0438 0.1313 1560 0 0.681 2233040 0 2386 87 2 0.0448 0.1230 1561 0 0.680 2233381 0 2399 82 3 0.0444 0.0967 1562 0 0.679 2233699 0 2423 78 2 0.0425 0.1088 1563 0 0.680 2234445 0 2409 65 0 0.0447 0.1236 1564 0 0.680 2234400 0 2426 66 2 0.0420 0.1164 1565 0 0.681 2233816 0 2442 76 3 0.0483 0.1443 1566 0 0.681 2233824 0 2422 77 0 0.0421 0.1336 1567 0 0.679 2233528 0 2422 80 1 0.0454 0.1291 1568 0 0.680 2233411 0 2400 82 1 0.0401 0.1247 1569 0 0.680 2233420 0 2366 83 2 0.0441 0.1289 1570 0 0.681 2233264 0 2386 84 2 0.0426 0.1048 1571 0 0.682 2233486 0 2387 80 3 0.0414 0.1298 1572 0 0.681 2234257 0 2376 66 2 0.0438 0.1497 1573 0 0.681 2233748 0 2382 78 3 0.0424 0.1147 1574 0 0.682 2233394 0 2416 81 5 0.0442 0.1242 1575 0 0.682 2233412 0 2397 81 4 0.0425 0.1266 1576 0 0.681 2233197 0 2403 87 3 0.0381 0.1242 1577 0 0.682 2233231 0 2396 85 3 0.0434 0.1133 1578 0 0.680 2232812 0 2415 89 1 0.0448 0.1254 1579 0 0.683 2233402 0 2425 82 2 0.0395 0.1106 1580 0 0.682 2233455 0 2448 85 1 0.0418 0.1159 1581 0 0.684 2233808 0 2453 79 3 0.0421 0.1105 1582 0 0.680 2234054 0 2463 77 1 0.0439 0.1384 1583 0 0.682 2233944 0 2411 76 1 0.0402 0.1527 1584 0 0.683 2233782 0 2386 75 1 0.0399 0.1251 1585 0 0.681 2233574 0 2365 79 1 0.0399 0.1068 1586 0 0.682 2233369 0 2364 87 3 0.0404 0.1071 1587 0 0.683 2233827 0 2393 76 4 0.0423 0.1243 1588 0 0.682 2233954 0 2392 73 0 0.0413 0.1401 1589 0 0.683 2233846 0 2409 78 1 0.0435 0.1317 1590 0 0.683 2233465 0 2375 79 3 0.0473 0.1125 1591 0 0.684 2233396 0 2370 80 3 0.0429 0.1078 1592 0 0.681 2233598 0 2395 75 5 0.0451 0.0974 1593 0 0.684 2233480 0 2421 81 4 0.0465 0.1127 1594 0 0.682 2233815 0 2448 75 3 0.0393 0.1375 1595 0 0.683 2233551 0 2453 81 2 0.0438 0.1417 1596 0 0.683 2233852 0 2433 79 4 0.0417 0.1022 1597 0 0.683 2233371 0 2456 84 4 0.0433 0.1095 1598 0 0.683 2233603 0 2453 81 2 0.0421 0.1203 1599 0 0.683 2233610 0 2427 82 3 0.0392 0.1444 1600 0 0.684 2233629 0 2430 79 3 0.0439 0.1164 949 OUT OF 987 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.69 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.515 97.045 57.695 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011974 0.010305 0.017332 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.165 2.598 23.272 COORDINATES OF UNIT CELL B-AXIS -15.533 85.086 44.010 COORDINATES OF UNIT CELL C-AXIS -13.282 -27.689 48.843 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.263 0.071 -0.005 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 949 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 318 53 71 101 91 62 73 94 76 SIGMAB (degree) 0.052 0.058 0.052 0.049 0.050 0.053 0.054 0.055 0.057 SIGMAR (degree) 0.103 0.096 0.101 0.101 0.099 0.104 0.111 0.102 0.090 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 949 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 1 2 1 1 0 -1 0 0 1 6 13 7 1 0 -1 0 0 1 1 1 1 0 0 0 -1 0 1 3 3 3 1 0 -1 0 0 4 19 35 15 2 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 4 3 1 0 0 1 1 4 11 20 10 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 2 0 0 -1 0 0 1 3 4 3 1 -1 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 0 -1 0 0 -1 0 0 0 1 1 0 0 0 -1 -1 0 0 0 1 0 0 0 0 -1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 3 5 4 1 0 0 0 0 1 3 7 6 2 -1 -1 -1 0 1 4 6 4 1 0 -1 1 0 2 16 41 23 4 0 -1 0 0 3 21 41 21 5 0 0 0 0 2 18 28 11 2 0 -1 0 0 6 43 92 44 6 0 0 -1 0 6 54100 46 9 0 -1 0 0 5 47 75 24 4 0 1 0 0 6 24 49 25 4 0 -1 0 0 5 30 57 30 6 0 0 0 0 3 30 48 16 2 0 -1 -1 0 2 5 7 5 1 0 -1 0 0 1 5 9 7 2 0 -1 -1 -1 1 5 7 3 0 0 -1 0 0 0 1 1 1 0 -1 0 -1 0 0 0 1 1 0 -1 0 -1 0 0 0 1 1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 2 2 1 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 2 9 10 3 1 0 0 0 0 1 2 1 1 0 0 0 0 0 1 1 0 1 0 0 0 0 0 3 19 24 5 1 0 0 -1 0 2 5 3 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 2 14 19 4 0 0 0 0 0 2 4 3 1 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 1 3 5 2 0 0 0 0 0 1 2 1 1 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 1 0 0 11817 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1601 ... 1650 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1601 0 0.684 2233070 0 2437 90 2 0.0405 0.1129 1602 0 0.683 2233023 0 2442 96 3 0.0450 0.1191 1603 0 0.683 2232989 0 2453 95 2 0.0428 0.1142 1604 0 0.684 2233237 0 2410 84 3 0.0430 0.1122 1605 0 0.683 2233100 0 2415 89 4 0.0421 0.1211 1606 0 0.684 2233458 0 2393 87 3 0.0403 0.1241 1607 0 0.685 2233626 0 2416 83 4 0.0375 0.0998 1608 0 0.684 2233693 0 2439 77 6 0.0409 0.1000 1609 0 0.683 2233634 0 2451 85 4 0.0381 0.1468 1610 0 0.685 2234104 0 2441 71 2 0.0420 0.1328 1611 0 0.685 2233806 0 2431 76 2 0.0411 0.1184 1612 0 0.685 2233331 0 2455 82 1 0.0440 0.1229 1613 0 0.684 2233154 0 2465 87 5 0.0421 0.1102 1614 0 0.684 2232914 0 2478 91 3 0.0437 0.1117 1615 0 0.684 2232888 0 2470 93 1 0.0463 0.1205 1616 0 0.684 2232735 0 2447 96 1 0.0443 0.1272 1617 0 0.685 2232846 0 2440 92 1 0.0415 0.1093 1618 0 0.683 2233404 0 2409 81 2 0.0433 0.1040 1619 0 0.684 2233423 0 2421 82 2 0.0454 0.1018 1620 0 0.684 2233483 0 2398 83 1 0.0428 0.1126 1621 0 0.686 2233914 0 2410 71 0 0.0444 0.1073 1622 0 0.685 2234216 0 2435 66 1 0.0400 0.1169 1623 0 0.684 2234384 0 2432 63 0 0.0425 0.1546 1624 0 0.684 2233913 0 2403 71 1 0.0396 0.1186 1625 0 0.685 2234086 0 2384 72 1 0.0412 0.1092 1626 0 0.685 2233565 0 2406 79 3 0.0409 0.1102 1627 0 0.685 2233834 0 2408 75 1 0.0406 0.1229 1628 0 0.685 2233610 0 2415 85 1 0.0399 0.1237 1629 0 0.684 2233647 0 2446 81 2 0.0428 0.1222 1630 0 0.685 2233446 0 2429 83 2 0.0394 0.1130 1631 0 0.684 2233590 0 2426 77 3 0.0406 0.1086 1632 0 0.685 2233946 0 2431 72 2 0.0418 0.1123 1633 0 0.685 2233980 0 2414 74 4 0.0426 0.1223 1634 0 0.687 2234221 0 2424 70 1 0.0425 0.1342 1635 0 0.686 2234046 0 2426 70 2 0.0429 0.1324 1636 0 0.686 2234064 0 2417 70 1 0.0438 0.1296 1637 0 0.686 2234311 0 2405 67 2 0.0456 0.1149 1638 0 0.686 2234048 0 2370 70 2 0.0421 0.1010 1639 0 0.687 2233825 0 2370 76 1 0.0440 0.1109 1640 0 0.686 2233569 0 2376 78 1 0.0420 0.1051 1641 0 0.685 2233459 0 2391 83 3 0.0438 0.0892 1642 0 0.687 2232999 0 2401 94 4 0.0430 0.1231 1643 0 0.687 2233058 0 2417 93 0 0.0418 0.1528 1644 0 0.686 2233375 0 2407 87 1 0.0435 0.1250 1645 0 0.687 2233710 0 2442 81 2 0.0388 0.0927 1646 0 0.687 2233823 0 2440 77 2 0.0432 0.1239 1647 0 0.688 2234630 0 2411 67 1 0.0412 0.1316 1648 0 0.686 2234678 0 2417 63 2 0.0366 0.1003 1649 0 0.686 2233886 0 2427 77 1 0.0452 0.1210 1650 0 0.686 2233585 0 2386 81 0 0.0395 0.1017 945 OUT OF 978 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.69 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.525 97.157 57.700 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011972 0.010293 0.017331 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.185 2.613 23.238 COORDINATES OF UNIT CELL B-AXIS -15.564 85.146 44.128 COORDINATES OF UNIT CELL C-AXIS -13.249 -27.731 48.834 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.321 0.042 0.005 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 945 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 321 54 69 102 92 65 73 88 75 SIGMAB (degree) 0.051 0.058 0.052 0.049 0.049 0.051 0.052 0.053 0.055 SIGMAR (degree) 0.101 0.096 0.097 0.099 0.099 0.103 0.109 0.105 0.096 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 945 STRONG REFLECTIONS ***** 0 0 -1 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 2 1 0 0 -1 -1 0 0 0 1 1 0 0 0 0 0 0 1 2 1 1 0 0 -1 0 1 5 13 8 1 0 -1 0 0 1 1 1 1 0 0 0 0 0 1 2 3 2 1 0 -1 0 0 3 14 30 17 2 0 0 0 0 1 1 1 1 0 0 -1 0 0 1 2 2 2 0 0 -1 -1 0 3 8 16 9 1 0 0 -1 0 0 0 1 1 0 0 -1 0 0 1 0 1 1 0 0 0 0 0 1 2 2 2 0 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 -1 0 1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 1 0 0 0 0 -1 0 0 0 1 1 0 0 0 0 0 1 2 4 3 1 0 -1 1 0 0 2 7 5 1 0 0 0 0 0 3 7 4 1 0 0 0 0 3 14 39 23 4 0 -1 -1 0 2 19 42 21 4 0 -1 -1 0 2 17 32 13 2 0 -1 0 0 7 42 92 46 6 0 0 -1 0 6 50100 44 7 0 0 0 0 3 43 82 27 4 0 -1 0 0 6 25 44 21 3 0 0 -1 0 4 27 53 28 6 0 -1 0 0 2 26 49 16 2 0 -1 -1 0 2 4 5 3 1 0 -1 0 0 1 5 7 7 2 0 -1 0 0 1 4 7 3 1 -1 -2 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 -1 0 0 -1 -1 0 -1 0 -2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 9 13 4 0 0 -1 0 0 1 3 2 1 0 0 -1 0 0 0 1 1 0 0 0 0 0 0 2 21 29 6 1 0 -1 0 0 1 5 3 1 0 0 -1 0 0 1 1 1 0 0 0 0 -1 0 2 13 18 4 0 0 -1 0 0 1 3 2 1 1 0 -1 -1 0 0 1 1 0 0 0 -1 0 0 1 3 3 1 0 0 -1 -1 -1 0 1 1 1 0 0 -1 -1 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 1 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 11822 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1651 ... 1700 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1651 0 0.686 2233832 0 2400 76 0 0.0449 0.1111 1652 0 0.687 2233989 0 2411 73 0 0.0472 0.1132 1653 0 0.687 2234472 0 2387 66 1 0.0417 0.1169 1654 0 0.687 2234272 0 2391 68 1 0.0407 0.1144 1655 0 0.688 2234117 0 2377 69 3 0.0408 0.1062 1656 0 0.687 2234252 0 2391 67 3 0.0395 0.1119 1657 0 0.686 2234313 0 2387 66 2 0.0447 0.1226 1658 0 0.686 2234335 0 2373 68 2 0.0383 0.1544 1659 0 0.687 2234317 0 2420 65 2 0.0457 0.1117 1660 0 0.687 2234062 0 2428 69 2 0.0402 0.0969 1661 0 0.687 2233779 0 2434 76 5 0.0403 0.1141 1662 0 0.687 2233988 0 2430 73 1 0.0413 0.1266 1663 0 0.687 2234028 0 2419 69 1 0.0416 0.1099 1664 0 0.689 2233845 0 2428 72 3 0.0429 0.0977 1665 0 0.688 2233912 0 2430 73 3 0.0345 0.1005 1666 0 0.687 2233519 0 2417 79 2 0.0387 0.1391 1667 0 0.688 2233634 0 2423 81 2 0.0388 0.1429 1668 0 0.688 2233492 0 2417 82 2 0.0387 0.1139 1669 0 0.687 2233302 0 2407 84 1 0.0390 0.1190 1670 0 0.687 2233046 0 2395 89 1 0.0388 0.1180 1671 0 0.685 2233368 0 2378 85 3 0.0390 0.1166 1672 0 0.687 2233297 0 2385 88 2 0.0413 0.1304 1673 0 0.688 2233905 0 2391 75 2 0.0401 0.1187 1674 0 0.687 2233933 0 2402 74 2 0.0417 0.1259 1675 0 0.688 2234220 0 2403 68 1 0.0467 0.1278 1676 0 0.688 2234162 0 2420 70 1 0.0445 0.1054 1677 0 0.687 2233618 0 2451 80 3 0.0417 0.1176 1678 0 0.688 2233896 0 2462 74 1 0.0455 0.1166 1679 0 0.687 2233410 0 2451 82 1 0.0437 0.0990 1680 0 0.685 2233227 0 2445 88 2 0.0418 0.1089 1681 0 0.688 2233631 0 2470 80 3 0.0404 0.1106 1682 0 0.687 2233627 0 2478 79 5 0.0443 0.1133 1683 0 0.689 2233729 0 2468 79 6 0.0409 0.0912 1684 0 0.688 2233980 0 2453 75 1 0.0450 0.1191 1685 0 0.688 2233951 0 2435 72 2 0.0433 0.1253 1686 0 0.688 2234362 0 2410 64 3 0.0416 0.1148 1687 0 0.688 2233975 0 2428 73 1 0.0433 0.1139 1688 0 0.688 2233602 0 2431 81 0 0.0449 0.1099 1689 0 0.687 2233637 0 2418 80 1 0.0404 0.1071 1690 0 0.689 2233210 0 2418 88 1 0.0432 0.1174 1691 0 0.689 2233382 0 2437 82 1 0.0427 0.1004 1692 0 0.687 2233587 0 2416 80 1 0.0388 0.1174 1693 0 0.688 2233726 0 2451 80 2 0.0394 0.1319 1694 0 0.688 2233953 0 2422 75 4 0.0423 0.1099 1695 0 0.689 2234058 0 2394 71 2 0.0434 0.1153 1696 0 0.687 2233579 0 2423 82 2 0.0413 0.1104 1697 0 0.688 2233845 0 2430 75 1 0.0435 0.1071 1698 0 0.687 2233709 0 2454 79 0 0.0411 0.1398 1699 0 0.688 2234176 0 2464 71 0 0.0406 0.1348 1700 0 0.687 2234166 0 2450 66 0 0.0439 0.1071 906 OUT OF 944 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.67 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.07 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.556 97.250 57.743 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011968 0.010283 0.017318 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.230 2.610 23.193 COORDINATES OF UNIT CELL B-AXIS -15.549 85.219 44.198 COORDINATES OF UNIT CELL C-AXIS -13.226 -27.762 48.874 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.336 0.009 0.031 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 906 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 309 50 68 101 89 61 69 84 69 SIGMAB (degree) 0.052 0.057 0.053 0.049 0.048 0.051 0.053 0.052 0.054 SIGMAR (degree) 0.100 0.098 0.096 0.097 0.099 0.100 0.106 0.104 0.099 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 906 STRONG REFLECTIONS ***** 0 0 0 0 0 0 0 0 0 0 0 0 1 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 -1 1 0 0 1 2 1 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 1 2 1 1 0 -1 -1 1 1 3 11 8 1 0 -1 1 0 0 1 1 0 0 0 -1 0 0 1 1 2 2 1 0 0 0 1 2 9 26 18 2 0 -1 0 0 0 1 1 1 1 0 -1 1 0 1 1 2 2 1 0 -1 -1 0 2 5 13 10 2 0 -1 0 0 1 0 1 1 1 0 -1 0 0 1 1 1 1 1 0 0 -1 0 1 1 2 2 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 -1 0 -1 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 1 2 3 3 1 0 0 0 0 0 3 6 5 1 0 -1 -1 0 1 3 6 4 1 0 -1 0 1 2 12 34 23 4 0 0 -1 0 3 18 41 23 5 0 0 -1 0 2 16 35 17 3 0 0 1 1 7 41 90 51 6 0 0 0 1 8 50100 50 8 0 0 0 0 4 41 91 39 5 0 -1 0 1 6 24 41 23 3 0 -1 0 0 5 30 51 30 6 0 -1 0 0 3 26 56 25 3 -1 -1 -1 0 1 3 4 3 1 0 -1 0 0 1 5 7 6 2 0 -1 -1 0 1 5 8 5 1 0 0 0 0 0 0 1 0 0 -1 0 -1 -1 0 1 1 1 0 0 0 -1 -1 0 1 1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 -1 -1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 1 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 1 8 13 4 0 0 0 -1 0 1 3 2 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 2 20 33 9 1 0 0 0 0 1 4 4 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 2 12 21 7 1 0 0 0 0 1 3 3 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 3 4 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 -1 0 1 0 0 0 0 11861 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1701 ... 1750 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1701 0 0.688 2234016 0 2446 74 0 0.0402 0.1032 1702 0 0.688 2233895 0 2432 77 0 0.0387 0.1126 1703 0 0.688 2233760 0 2449 80 0 0.0451 0.1220 1704 0 0.687 2233888 0 2435 72 1 0.0436 0.1051 1705 0 0.688 2233798 0 2430 78 0 0.0432 0.1252 1706 0 0.687 2233618 0 2414 80 1 0.0429 0.1390 1707 0 0.689 2233307 0 2389 85 2 0.0433 0.1089 1708 0 0.687 2232618 0 2408 97 4 0.0410 0.0997 1709 0 0.689 2233426 0 2390 85 5 0.0389 0.1082 1710 0 0.688 2233616 0 2394 84 4 0.0396 0.1329 1711 0 0.687 2234178 0 2406 71 3 0.0416 0.1293 1712 0 0.688 2234215 0 2417 70 2 0.0426 0.1093 1713 0 0.688 2234018 0 2401 74 0 0.0390 0.1320 1714 0 0.688 2233966 0 2416 76 1 0.0472 0.1221 1715 0 0.688 2234080 0 2434 75 2 0.0406 0.1161 1716 0 0.689 2234332 0 2397 66 1 0.0445 0.1151 1717 0 0.688 2234284 0 2416 70 0 0.0393 0.1127 1718 0 0.689 2234201 0 2420 69 3 0.0364 0.1103 1719 0 0.689 2234368 0 2419 67 1 0.0380 0.1262 1720 0 0.689 2234681 0 2432 61 0 0.0368 0.1058 1721 0 0.687 2234718 0 2437 58 3 0.0423 0.1100 1722 0 0.690 2234305 0 2451 68 3 0.0386 0.1175 1723 0 0.688 2234264 0 2449 71 3 0.0396 0.1054 1724 0 0.688 2233218 0 2443 87 2 0.0457 0.1109 1725 0 0.688 2233255 0 2434 86 3 0.0402 0.0988 1726 0 0.688 2232792 0 2442 91 1 0.0436 0.1031 1727 0 0.687 2233510 0 2464 78 1 0.0398 0.1327 1728 0 0.688 2233370 0 2472 86 2 0.0398 0.1384 1729 0 0.687 2233586 0 2466 79 1 0.0429 0.1330 1730 0 0.688 2233526 0 2459 80 2 0.0420 0.1161 1731 0 0.688 2233229 0 2413 87 0 0.0463 0.1137 1732 0 0.688 2233754 0 2412 78 1 0.0397 0.1189 1733 0 0.688 2233599 0 2435 85 1 0.0447 0.1250 1734 0 0.688 2233323 0 2449 85 1 0.0426 0.1062 1735 0 0.688 2233113 0 2447 89 1 0.0420 0.1258 1736 0 0.687 2232766 0 2442 94 3 0.0433 0.1186 1737 0 0.688 2233024 0 2412 89 4 0.0452 0.1101 1738 0 0.688 2233573 0 2419 81 3 0.0425 0.1184 1739 0 0.688 2233765 0 2403 76 0 0.0393 0.1510 1740 0 0.688 2233497 0 2435 88 0 0.0386 0.1257 1741 0 0.689 2234162 0 2396 71 0 0.0406 0.1195 1742 0 0.689 2233813 0 2369 75 0 0.0393 0.1180 1743 0 0.687 2233696 0 2379 78 0 0.0379 0.1289 1744 0 0.687 2233470 0 2407 82 3 0.0419 0.1056 1745 0 0.688 2233766 0 2398 75 1 0.0440 0.1155 1746 0 0.689 2233896 0 2381 74 1 0.0403 0.1423 1747 0 0.689 2233920 0 2388 72 0 0.0381 0.1386 1748 0 0.687 2233964 0 2385 69 0 0.0400 0.1176 1749 0 0.688 2234176 0 2395 67 2 0.0357 0.1051 1750 0 0.688 2234082 0 2394 73 3 0.0402 0.1106 913 OUT OF 934 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.67 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.562 97.300 57.778 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011967 0.010278 0.017308 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.238 2.628 23.183 COORDINATES OF UNIT CELL B-AXIS -15.567 85.265 44.214 COORDINATES OF UNIT CELL C-AXIS -13.222 -27.775 48.908 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.333 -0.007 0.026 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 913 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 315 55 70 96 88 60 65 83 74 SIGMAB (degree) 0.050 0.056 0.052 0.048 0.046 0.049 0.051 0.052 0.053 SIGMAR (degree) 0.099 0.099 0.094 0.092 0.097 0.099 0.102 0.103 0.100 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 913 STRONG REFLECTIONS ***** 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 3 2 1 0 -1 0 0 0 2 8 7 1 0 -1 0 0 0 1 1 1 0 0 -1 0 0 0 1 3 2 1 0 -1 0 0 1 5 19 15 2 -1 -1 -1 0 1 1 1 1 0 0 0 -1 0 1 2 2 2 0 0 0 0 0 1 3 10 8 1 0 0 0 0 0 1 0 0 0 -1 -1 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 0 0 1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 1 0 0 0 -1 0 -1 0 0 0 0 1 0 -1 0 0 0 0 1 2 2 1 0 -1 0 0 1 2 4 4 1 0 0 0 0 0 3 6 4 1 0 -1 1 0 1 8 26 18 3 0 -1 0 0 2 16 37 20 4 0 -1 0 0 2 15 33 15 2 0 -1 -1 0 4 30 77 45 6 0 -1 -1 1 7 50100 48 7 0 -1 0 0 4 40 91 37 5 0 0 0 0 4 18 36 21 3 0 -1 0 0 7 31 52 28 6 0 -1 -1 0 3 25 54 23 4 0 -1 1 0 1 2 3 2 0 0 -1 0 1 2 5 6 6 1 0 0 0 0 1 4 8 6 1 0 0 0 0 0 0 0 0 -1 -1 0 -1 0 0 1 1 0 0 -1 0 0 0 0 0 1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 1 0 0 -1 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 1 2 2 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 2 8 14 4 0 0 0 0 0 1 3 3 1 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 2 19 35 9 1 0 0 -1 0 1 5 5 1 0 0 -1 0 0 1 1 1 1 0 0 0 0 0 1 11 20 5 0 0 0 -1 0 1 3 2 1 0 -1 0 -1 0 1 1 1 0 0 0 0 0 0 1 2 3 2 0 0 -1 0 0 1 1 1 0 0 0 0 -1 0 1 1 0 0 0 0 -1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 0 11879 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** PROCESSING OF IMAGES 1751 ... 1800 ****************************************************************************** USING 16 PROCESSORS *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR 1751 0 0.688 2234379 0 2396 69 3 0.0448 0.1166 1752 0 0.687 2234342 0 2439 64 0 0.0430 0.1177 1753 0 0.689 2234149 0 2433 72 2 0.0443 0.1236 1754 0 0.688 2233674 0 2425 81 3 0.0395 0.1070 1755 0 0.687 2233431 0 2435 84 3 0.0461 0.0931 1756 0 0.688 2233920 0 2408 75 1 0.0393 0.1084 1757 0 0.689 2234605 0 2420 66 0 0.0459 0.1401 1758 0 0.687 2234896 0 2436 56 0 0.0354 0.1338 1759 0 0.688 2234635 0 2447 56 0 0.0433 0.1113 1760 0 0.686 2234111 0 2437 71 0 0.0392 0.1331 1761 0 0.688 2234081 0 2420 66 0 0.0380 0.1143 1762 0 0.688 2234320 0 2405 64 0 0.0383 0.1268 1763 0 0.687 2234044 0 2405 75 1 0.0387 0.1205 1764 0 0.689 2233976 0 2423 72 1 0.0437 0.1065 1765 0 0.688 2234003 0 2407 72 1 0.0442 0.1257 1766 0 0.688 2234683 0 2412 62 2 0.0386 0.1372 1767 0 0.688 2234666 0 2364 62 2 0.0424 0.1175 1768 0 0.688 2234352 0 2349 67 3 0.0464 0.1085 1769 0 0.688 2234236 0 2363 68 7 0.0419 0.0973 1770 0 0.688 2234295 0 2372 65 0 0.0429 0.1237 1771 0 0.687 2234065 0 2413 69 0 0.0413 0.1242 1772 0 0.687 2234096 0 2427 70 0 0.0397 0.1259 1773 0 0.689 2234173 0 2419 67 0 0.0406 0.1145 1774 0 0.689 2233389 0 2413 84 0 0.0380 0.1169 1775 0 0.688 2232925 0 2446 93 3 0.0411 0.0936 1776 0 0.687 2232612 0 2447 99 5 0.0372 0.0931 1777 0 0.688 2233765 0 2449 75 2 0.0418 0.1149 1778 0 0.687 2234060 0 2456 70 2 0.0371 0.1212 1779 0 0.687 2233785 0 2466 72 0 0.0419 0.1064 1780 0 0.688 2233885 0 2455 75 2 0.0478 0.1115 1781 0 0.688 2233617 0 2408 81 3 0.0397 0.1445 1782 0 0.687 2233756 0 2432 76 2 0.0436 0.1227 1783 0 0.687 2233821 0 2443 77 4 0.0448 0.1045 1784 0 0.687 2233961 0 2423 67 0 0.0383 0.1265 1785 0 0.688 2233669 0 2421 76 2 0.0448 0.1387 1786 0 0.688 2233620 0 2422 78 0 0.0418 0.1361 1787 0 0.688 2233259 0 2429 86 4 0.0404 0.1015 1788 0 0.687 2233183 0 2420 83 3 0.0397 0.0907 1789 0 0.686 2233175 0 2402 84 2 0.0383 0.0995 1790 0 0.687 2233157 0 2421 83 1 0.0391 0.1199 1791 0 0.687 2233356 0 2417 83 1 0.0440 0.1333 1792 0 0.687 2233576 0 2420 85 3 0.0360 0.1219 1793 0 0.686 2234122 0 2403 69 4 0.0460 0.1240 1794 0 0.687 2233664 0 2410 78 5 0.0381 0.1270 1795 0 0.687 2233827 0 2402 77 4 0.0412 0.1282 1796 0 0.687 2233583 0 2419 79 5 0.0427 0.0912 1797 0 0.687 2233459 0 2434 82 6 0.0477 0.0883 1798 0 0.687 2233249 0 2452 85 2 0.0388 0.1118 1799 0 0.687 2233454 0 2473 80 1 0.0389 0.1160 1800 0 0.686 2233675 0 2487 79 0 0.0428 0.1277 940 OUT OF 960 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.65 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.08 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.586 97.338 57.830 90.000 90.000 90.000 REC. CELL PARAMETERS 0.011964 0.010273 0.017292 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 80.268 2.662 23.164 COORDINATES OF UNIT CELL B-AXIS -15.585 85.314 44.198 COORDINATES OF UNIT CELL C-AXIS -13.210 -27.782 48.969 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.308 -0.037 0.016 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.114 LAB COORDINATES OF ROTATION AXIS 0.999990 0.004459 0.001014 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.000800 -0.001383 1.086955 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.96 839.67 DETECTOR ORIGIN (PIXELS) AT 732.15 841.07 CRYSTAL TO DETECTOR DISTANCE (mm) 189.53 LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 STANDARD DEVIATIONS OF BEAM DIVERGENCE AND REFLECTING RANGE OBTAINED FROM 940 REFLECTION PROFILES AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 NUMBER 322 58 78 103 88 58 67 84 75 SIGMAB (degree) 0.050 0.055 0.052 0.048 0.046 0.047 0.051 0.051 0.052 SIGMAR (degree) 0.098 0.101 0.093 0.087 0.093 0.099 0.102 0.102 0.102 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 940 STRONG REFLECTIONS ***** 0 0 0 0 0 1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 -1 0 0 0 0 1 1 0 0 0 -1 0 0 1 3 2 0 0 0 0 0 0 1 6 6 1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 4 3 1 0 -1 0 0 1 3 14 13 2 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 2 1 0 0 0 0 0 1 3 7 6 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 1 1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 2 2 0 -1 -1 0 0 1 2 4 4 1 0 0 0 0 1 3 5 4 1 0 0 0 0 1 6 20 16 2 -1 0 1 0 2 15 37 21 4 0 0 -1 0 2 15 34 16 2 0 -1 0 0 3 23 59 39 5 0 0 -1 0 7 51100 48 6 0 0 0 0 4 40 91 39 4 0 0 0 0 3 14 27 18 2 0 -1 0 0 7 31 48 27 4 0 -1 0 0 3 23 48 24 3 0 0 0 0 0 2 3 2 0 0 -1 0 0 1 5 6 3 1 -1 -1 0 0 0 4 6 4 1 0 1 -1 -1 0 0 1 0 -1 0 0 -1 -1 0 0 1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 0 1 0 0 0 0 -1 0 1 7 13 5 0 0 0 0 0 1 2 4 1 1 0 -1 0 0 0 0 1 0 0 0 -1 -1 0 2 16 34 11 0 0 0 0 0 1 4 5 2 0 0 0 0 0 1 2 2 1 0 0 -1 0 0 1 9 17 6 1 0 0 0 0 1 2 3 1 0 0 -1 0 0 1 1 1 1 0 0 -1 0 0 0 1 2 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 -1 0 0 0 1 0 0 0 11900 REFLECTION INTENSITIES INTEGRATED ****************************************************************************** REFERENCE PROFILES AS FUNCTION OF DETECTOR POSITION ****************************************************************************** PROFILES ARE DETERMINED AT 9 POSITIONS ON THE DETECTOR SURFACE. POSITION NUMBER 1 2 3 4 5 6 7 8 9 X-COORDINATE (pixel) 737.0 1286.7 1125.7 737.0 348.3 187.3 348.3 737.0 1125.7 Y-COORDINATE (pixel) 839.0 839.0 1281.5 1464.7 1281.5 839.0 396.6 213.3 396.5 ***** RUN-AVERAGE OF PROFILE # 1 ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 3 5 2 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 5 6 3 0 0 0 0 0 0 5 11 5 0 0 0 0 0 0 4 8 0 0 0 0 0 0 0 6 8 4 0 0 0 0 0 2 10 23 11 2 0 0 0 0 0 0 6 0 0 0 0 0 0 0 5 6 3 0 0 0 0 0 0 7 13 7 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 7 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 5 3 0 0 0 0 0 0 3 6 4 0 0 0 0 0 0 3 5 3 0 0 0 0 0 0 11 27 15 3 0 0 0 0 2 18 40 19 4 0 0 0 0 3 16 29 11 0 0 0 0 0 3 26 65 35 7 0 0 0 0 4 45100 47 6 0 0 0 0 4 37 70 25 3 0 0 0 0 3 13 34 20 7 0 0 0 0 3 21 50 27 6 0 0 0 0 3 20 38 14 2 0 0 0 0 0 4 10 9 4 0 0 0 0 0 5 10 9 4 0 0 0 0 0 6 10 5 0 0 0 0 0 0 0 4 4 0 0 0 0 0 0 0 3 4 0 0 0 0 0 0 0 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 11 4 0 0 0 0 0 0 4 5 4 0 0 0 0 0 0 0 8 0 0 0 0 0 0 2 14 24 8 0 0 0 0 0 0 5 8 6 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 8 15 5 0 0 0 0 0 0 4 6 4 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 4 6 4 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** RUN-AVERAGE OF PROFILE # 2 ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 2 4 0 0 0 0 0 0 0 3 6 4 0 0 0 0 0 0 5 11 7 0 0 0 0 0 0 5 15 8 0 0 0 0 0 0 10 14 8 0 0 0 0 0 4 14 28 16 4 0 0 0 0 0 8 15 0 0 0 0 0 0 0 12 14 7 0 0 0 0 0 5 15 19 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 7 0 0 0 0 0 0 0 7 8 7 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 0 0 3 5 4 0 0 0 0 0 0 4 6 4 0 0 0 0 0 3 10 28 18 5 0 0 0 0 3 18 38 20 6 0 0 0 0 3 18 29 12 3 0 0 0 0 5 27 68 45 10 0 0 0 0 7 49100 55 11 0 0 0 0 7 52 79 29 6 0 0 0 0 7 20 37 30 14 3 0 0 0 10 34 62 44 17 2 0 0 0 10 40 57 23 8 0 0 0 0 3 9 14 17 10 0 0 0 0 5 14 23 29 13 3 0 0 0 7 22 28 16 6 0 0 0 0 0 2 5 8 3 0 0 0 0 0 5 7 15 15 0 0 0 0 0 10 13 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 12 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 14 7 0 0 0 0 0 0 10 13 9 0 0 0 0 0 0 0 22 0 0 0 0 0 0 2 18 27 10 0 0 0 0 0 0 6 9 6 0 0 0 0 0 0 6 10 0 0 0 0 0 0 3 12 20 8 3 0 0 0 0 0 3 5 2 0 0 0 0 0 0 0 3 0 0 0 0 0 0 4 9 14 7 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** RUN-AVERAGE OF PROFILE # 3 ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 4 5 5 0 0 0 0 0 4 8 10 5 0 0 0 0 0 0 4 15 7 0 0 0 0 0 0 14 14 9 0 0 0 0 0 6 20 26 11 0 0 0 0 0 0 4 13 0 0 0 0 0 0 0 12 12 7 0 0 0 0 0 6 16 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 5 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 4 5 3 0 0 0 0 0 2 6 8 4 0 0 0 0 0 0 6 10 6 0 0 0 0 0 5 13 24 12 0 0 0 0 0 6 26 44 17 4 0 0 0 0 5 25 36 11 0 0 0 0 0 8 33 58 29 4 0 0 0 0 11 60100 40 4 0 0 0 0 9 59 81 23 4 0 0 0 0 9 21 25 12 3 0 0 0 0 11 34 48 20 3 0 0 0 0 11 41 57 16 2 0 0 0 0 3 6 5 4 0 0 0 0 0 4 10 11 7 3 0 0 0 0 6 21 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 4 3 0 0 0 0 0 0 7 19 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15 7 0 0 0 0 0 0 0 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 20 7 0 0 0 0 0 0 10 12 7 0 0 0 0 0 0 0 14 0 0 0 0 0 0 3 16 22 7 0 0 0 0 0 0 5 6 3 0 0 0 0 0 0 4 6 0 0 0 0 0 0 3 12 19 6 0 0 0 0 0 0 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 11 17 8 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** RUN-AVERAGE OF PROFILE # 4 ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 3 4 2 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 4 5 3 0 0 0 0 0 0 8 11 6 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 9 11 6 0 0 0 0 0 4 15 22 11 3 0 0 0 0 0 0 5 0 0 0 0 0 0 0 6 8 4 0 0 0 0 0 6 8 11 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 6 4 0 0 0 0 0 0 5 8 5 0 0 0 0 0 0 5 9 6 0 0 0 0 0 3 12 25 15 5 0 0 0 0 5 23 46 22 3 0 0 0 0 4 20 35 13 3 0 0 0 0 5 27 55 32 7 0 0 0 0 8 49100 47 7 0 0 0 0 6 41 71 23 3 0 0 0 0 5 13 24 16 7 0 0 0 0 5 22 49 26 6 0 0 0 0 4 22 43 14 2 0 0 0 0 0 3 5 7 2 0 0 0 0 0 5 11 9 2 0 0 0 0 0 8 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 3 0 0 0 0 0 0 0 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 11 4 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 17 7 0 0 0 0 0 0 5 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 10 16 6 0 0 0 0 0 0 3 4 2 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 7 12 4 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** RUN-AVERAGE OF PROFILE # 5 ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 5 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9 7 3 0 0 0 0 0 0 6 11 6 3 0 0 0 0 0 0 8 0 0 0 0 0 0 0 6 8 4 0 0 0 0 0 0 10 20 11 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 4 3 0 0 0 0 0 0 6 10 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 4 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 5 4 0 0 0 0 0 0 3 6 4 0 0 0 0 0 0 4 6 4 0 0 0 0 0 5 11 25 16 7 0 0 0 0 7 19 40 21 4 0 0 0 0 7 16 31 12 3 0 0 0 0 4 24 59 40 11 0 0 0 0 6 42100 55 9 0 0 0 0 5 32 65 27 3 0 0 0 0 4 12 36 31 14 0 0 0 0 4 20 60 41 12 0 0 0 0 3 16 37 17 4 0 0 0 0 0 3 12 19 7 0 0 0 0 0 5 18 19 5 0 0 0 0 0 5 13 9 2 0 0 0 0 0 0 3 4 0 0 0 0 0 0 0 5 5 0 0 0 0 0 0 0 9 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 8 13 7 0 0 0 0 0 0 3 5 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 10 19 10 2 0 0 0 0 0 4 6 5 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 6 12 7 3 0 0 0 0 0 3 6 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** RUN-AVERAGE OF PROFILE # 6 ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 10 5 0 0 0 0 0 0 10 13 6 0 0 0 0 0 0 5 6 0 0 0 0 0 0 0 7 8 5 0 0 0 0 0 3 10 23 12 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 3 5 4 0 0 0 0 0 2 6 17 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 5 0 0 0 0 0 0 0 4 14 11 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 5 3 0 0 0 0 0 0 4 5 3 0 0 0 0 0 0 5 6 4 0 0 0 0 0 3 16 28 13 3 0 0 0 0 3 23 39 18 4 0 0 0 0 5 19 31 15 6 0 0 0 0 4 35 70 33 6 0 0 0 0 6 56100 43 6 0 0 0 0 7 40 66 29 5 0 0 0 0 3 21 50 28 9 0 0 0 0 5 33 61 31 7 0 0 0 0 7 25 37 16 3 0 0 0 0 0 9 22 19 6 0 0 0 0 3 10 19 15 4 0 0 0 0 4 9 11 8 0 0 0 0 0 0 3 7 6 0 0 0 0 0 0 4 5 5 0 0 0 0 0 0 3 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 8 13 8 0 0 0 0 0 0 3 5 4 0 0 0 0 0 0 0 3 0 0 0 0 0 0 5 17 28 13 4 0 0 0 0 0 7 11 10 0 0 0 0 0 0 3 7 5 0 0 0 0 0 6 15 20 11 3 0 0 0 0 0 9 13 10 0 0 0 0 0 0 2 9 5 0 0 0 0 0 0 8 8 5 2 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** RUN-AVERAGE OF PROFILE # 7 ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10 0 0 0 0 0 0 0 8 11 0 0 0 0 0 0 0 0 12 0 0 0 0 0 0 0 12 16 5 0 0 0 0 0 0 12 18 7 0 0 0 0 0 0 5 5 0 0 0 0 0 0 0 6 6 3 0 0 0 0 0 2 11 23 13 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 5 4 0 0 0 0 0 0 6 19 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 4 19 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 6 9 4 0 0 0 0 0 0 6 10 6 0 0 0 0 0 4 7 8 5 0 0 0 0 0 4 19 35 17 4 0 0 0 0 4 26 44 22 5 0 0 0 0 7 22 31 15 6 0 0 0 0 4 36 73 35 6 0 0 0 0 6 58100 45 7 0 0 0 0 8 44 70 32 8 0 0 0 0 3 20 46 20 4 0 0 0 0 4 31 53 23 4 0 0 0 0 6 26 40 16 4 0 0 0 0 0 9 20 11 0 0 0 0 0 2 8 9 6 0 0 0 0 0 3 6 6 3 0 0 0 0 0 0 4 10 0 0 0 0 0 0 0 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 11 12 5 0 0 0 0 0 0 5 4 3 0 0 0 0 0 0 0 2 0 0 0 0 0 0 7 22 30 12 5 0 0 0 0 0 12 13 10 0 0 0 0 0 0 2 9 5 0 0 0 0 0 6 18 22 10 0 0 0 0 0 0 11 16 12 0 0 0 0 0 0 0 12 0 0 0 0 0 0 0 7 7 4 0 0 0 0 0 0 4 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** RUN-AVERAGE OF PROFILE # 8 ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 5 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 0 0 9 15 9 4 0 0 0 0 0 0 4 0 0 0 0 0 0 0 4 4 3 0 0 0 0 0 0 7 20 13 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 3 0 0 0 0 0 0 4 15 11 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 3 13 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 6 10 5 2 0 0 0 0 0 4 12 9 5 0 0 0 0 0 6 11 7 0 0 0 0 0 4 14 35 24 8 0 0 0 0 3 18 45 29 9 0 0 0 0 4 16 30 15 3 0 0 0 0 3 23 69 49 12 0 0 0 0 3 41100 60 13 0 0 0 0 4 33 69 32 5 0 0 0 0 0 12 42 31 10 0 0 0 0 2 20 55 37 8 0 0 0 0 3 18 39 18 3 0 0 0 0 0 5 17 14 6 0 0 0 0 0 4 9 9 5 0 0 0 0 0 4 6 3 0 0 0 0 0 0 0 9 10 0 0 0 0 0 0 0 3 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 4 2 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 12 4 0 0 0 0 0 0 3 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 16 26 9 0 0 0 0 0 0 8 9 6 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 10 16 7 0 0 0 0 0 0 8 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 4 3 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ***** RUN-AVERAGE OF PROFILE # 9 ***** 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 3 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 4 5 3 0 0 0 0 0 0 5 12 9 3 0 0 0 0 0 0 5 0 0 0 0 0 0 0 4 7 5 0 0 0 0 0 0 7 21 16 5 0 0 0 0 0 0 6 0 0 0 0 0 0 0 4 7 6 4 0 0 0 0 0 5 15 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 5 0 0 0 0 0 0 3 9 9 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 7 5 2 0 0 0 0 0 3 8 8 5 0 0 0 0 0 4 7 6 2 0 0 0 0 0 9 30 25 10 0 0 0 0 0 13 39 30 14 0 0 0 0 0 12 27 15 4 0 0 0 0 3 18 69 60 19 5 0 0 0 3 34100 73 19 3 0 0 0 4 31 67 33 6 0 0 0 0 0 10 42 44 22 5 0 0 0 2 18 61 55 22 4 0 0 0 3 17 37 20 6 0 0 0 0 0 4 16 23 13 0 0 0 0 0 4 15 28 14 3 0 0 0 0 5 8 9 4 0 0 0 0 0 0 6 10 4 0 0 0 0 0 0 5 12 12 0 0 0 0 0 0 4 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 12 5 0 0 0 0 0 0 0 8 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14 24 9 2 0 0 0 0 0 7 9 5 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 7 12 5 0 0 0 0 0 0 4 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 4 3 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 STANDARD DEVIATION (DEGREES) OF BEAM DIVERGENCE BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.032 0.032 0.032 0.035 0.038 0.037 0.035 0.033 0.032 2 0.032 0.031 0.032 0.035 0.038 0.037 0.035 0.033 0.032 3 0.031 0.032 0.032 0.034 0.037 0.036 0.034 0.033 0.032 4 0.031 0.032 0.032 0.034 0.036 0.035 0.034 0.033 0.032 5 0.031 0.031 0.032 0.034 0.035 0.033 0.034 0.034 0.032 6 0.031 0.031 0.032 0.033 0.033 0.033 0.034 0.033 0.032 7 0.030 0.031 0.032 0.032 0.032 0.032 0.034 0.034 0.031 8 0.030 0.031 0.032 0.033 0.032 0.033 0.034 0.033 0.032 9 0.031 0.032 0.033 0.034 0.033 0.033 0.034 0.034 0.032 10 0.032 0.032 0.035 0.035 0.033 0.034 0.036 0.035 0.033 11 0.034 0.035 0.037 0.037 0.036 0.036 0.037 0.037 0.036 12 0.035 0.038 0.038 0.038 0.038 0.038 0.038 0.038 0.038 13 0.036 0.039 0.038 0.038 0.039 0.039 0.039 0.039 0.039 14 0.037 0.041 0.039 0.039 0.040 0.040 0.040 0.041 0.041 15 0.038 0.042 0.040 0.039 0.041 0.041 0.040 0.040 0.042 16 0.038 0.043 0.040 0.039 0.040 0.041 0.040 0.040 0.041 17 0.038 0.045 0.041 0.039 0.042 0.042 0.040 0.040 0.044 18 0.039 0.047 0.042 0.040 0.043 0.044 0.040 0.040 0.045 19 0.040 0.050 0.043 0.041 0.044 0.045 0.040 0.041 0.048 20 0.042 0.053 0.046 0.042 0.047 0.047 0.043 0.043 0.051 21 0.043 0.056 0.048 0.044 0.048 0.050 0.045 0.044 0.053 22 0.045 0.056 0.050 0.044 0.050 0.050 0.045 0.046 0.053 23 0.047 0.060 0.052 0.047 0.051 0.052 0.047 0.047 0.056 24 0.047 0.058 0.050 0.048 0.052 0.053 0.048 0.050 0.059 25 0.047 0.058 0.052 0.048 0.052 0.053 0.049 0.050 0.058 26 0.048 0.061 0.054 0.049 0.052 0.053 0.049 0.051 0.059 27 0.047 0.057 0.052 0.047 0.049 0.051 0.049 0.051 0.056 28 0.042 0.050 0.046 0.043 0.044 0.045 0.046 0.047 0.050 29 0.040 0.047 0.042 0.039 0.040 0.042 0.042 0.043 0.047 30 0.038 0.047 0.043 0.038 0.037 0.039 0.039 0.041 0.045 31 0.038 0.047 0.042 0.038 0.037 0.040 0.040 0.040 0.045 32 0.037 0.045 0.041 0.037 0.036 0.038 0.039 0.040 0.044 33 0.036 0.045 0.040 0.037 0.035 0.037 0.037 0.039 0.043 34 0.037 0.044 0.041 0.037 0.034 0.035 0.038 0.039 0.043 35 0.036 0.044 0.041 0.036 0.033 0.034 0.036 0.038 0.042 36 0.035 0.042 0.041 0.036 0.033 0.033 0.036 0.038 0.041 STANDARD DEVIATION (DEGREES) OF REFLECTING RANGE BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.094 0.098 0.083 0.079 0.087 0.092 0.091 0.101 0.111 2 0.093 0.100 0.084 0.080 0.091 0.099 0.094 0.101 0.108 3 0.090 0.100 0.085 0.079 0.093 0.103 0.092 0.093 0.099 4 0.087 0.103 0.084 0.075 0.086 0.099 0.088 0.084 0.095 5 0.088 0.106 0.092 0.081 0.094 0.103 0.087 0.077 0.086 6 0.093 0.116 0.103 0.089 0.093 0.106 0.090 0.076 0.087 7 0.102 0.130 0.124 0.104 0.104 0.112 0.093 0.078 0.089 8 0.107 0.128 0.125 0.115 0.105 0.113 0.102 0.084 0.092 9 0.121 0.142 0.158 0.121 0.109 0.118 0.115 0.100 0.100 10 0.130 0.151 0.172 0.129 0.111 0.124 0.131 0.115 0.111 11 0.156 0.162 0.164 0.124 0.114 0.140 0.138 0.120 0.118 12 0.157 0.163 0.161 0.122 0.108 0.159 0.153 0.134 0.138 13 0.142 0.171 0.171 0.120 0.118 0.146 0.164 0.130 0.118 14 0.134 0.156 0.143 0.109 0.098 0.156 0.155 0.133 0.133 15 0.131 0.148 0.138 0.103 0.092 0.146 0.159 0.140 0.135 16 0.125 0.138 0.131 0.098 0.087 0.135 0.173 0.143 0.124 17 0.120 0.121 0.119 0.096 0.088 0.126 0.165 0.138 0.118 18 0.111 0.112 0.110 0.093 0.085 0.115 0.151 0.137 0.114 19 0.108 0.118 0.116 0.093 0.085 0.108 0.136 0.126 0.111 20 0.105 0.105 0.112 0.097 0.099 0.116 0.123 0.114 0.098 21 0.099 0.104 0.112 0.090 0.089 0.104 0.114 0.103 0.093 22 0.093 0.098 0.100 0.081 0.079 0.097 0.108 0.097 0.089 23 0.089 0.096 0.098 0.082 0.080 0.098 0.106 0.092 0.083 24 0.089 0.091 0.112 0.087 0.080 0.099 0.103 0.084 0.072 25 0.093 0.097 0.106 0.086 0.085 0.103 0.102 0.083 0.072 26 0.092 0.094 0.108 0.087 0.084 0.102 0.098 0.081 0.074 27 0.097 0.098 0.109 0.088 0.086 0.106 0.096 0.077 0.073 28 0.102 0.108 0.120 0.096 0.091 0.110 0.105 0.081 0.077 29 0.106 0.106 0.121 0.105 0.106 0.127 0.126 0.092 0.079 30 0.109 0.100 0.121 0.109 0.106 0.122 0.129 0.103 0.085 31 0.109 0.098 0.124 0.116 0.105 0.114 0.123 0.105 0.083 32 0.111 0.096 0.117 0.104 0.110 0.109 0.123 0.115 0.095 33 0.105 0.099 0.107 0.105 0.104 0.106 0.120 0.119 0.101 34 0.104 0.097 0.107 0.105 0.105 0.107 0.105 0.106 0.104 35 0.104 0.101 0.096 0.099 0.101 0.101 0.113 0.104 0.109 36 0.099 0.099 0.089 0.086 0.091 0.099 0.117 0.116 0.110 ***** SUGGESTED VALUES FOR INPUT PARAMETERS ***** BEAM_DIVERGENCE= 0.404 BEAM_DIVERGENCE_E.S.D.= 0.040 REFLECTING_RANGE= 0.757 REFLECTING_RANGE_E.S.D.= 0.108 NUMBER OF STRONG REFLECTIONS USED FOR LEARNING REFERENCE PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 347 65 101 121 86 65 97 108 76 2 343 63 101 121 87 64 96 111 76 3 352 66 105 124 85 65 95 112 81 4 357 66 98 123 89 66 99 116 87 5 347 66 104 126 87 63 97 120 88 6 357 70 106 128 87 64 98 130 99 7 359 73 103 122 90 68 105 132 100 8 361 72 101 122 91 68 106 136 101 9 387 72 100 128 101 79 117 136 98 10 382 71 95 118 98 77 115 142 102 11 385 73 104 130 102 76 114 143 103 12 394 72 103 131 103 82 122 150 107 13 397 72 100 126 106 85 122 143 100 14 386 72 102 127 100 78 117 142 105 15 392 74 97 121 101 82 117 136 103 16 388 74 102 126 103 80 117 136 100 17 396 81 111 135 111 83 109 129 104 18 397 82 117 143 114 85 108 127 100 19 388 81 118 142 117 86 104 118 96 20 396 82 118 145 116 82 103 121 101 21 383 79 119 154 118 75 93 117 98 22 396 76 111 146 116 84 110 127 97 23 390 85 124 146 112 80 104 118 94 24 385 66 109 148 118 84 109 131 98 25 386 73 113 152 122 81 106 130 97 26 396 82 115 144 114 77 104 132 106 27 375 69 99 139 111 74 105 131 98 28 373 63 95 135 112 75 100 124 90 29 359 59 84 116 105 73 94 114 84 30 345 59 79 105 93 67 85 106 82 31 327 56 72 97 86 64 77 99 79 32 318 53 71 101 91 62 73 94 76 33 321 54 69 102 92 65 73 88 75 34 309 50 68 101 89 61 69 84 69 35 315 55 70 96 88 60 65 83 74 36 322 58 78 103 88 58 67 84 75 margin 13212 2488 3562 4544 3628 2639 3591 4350 3320 NUMBER OF GRID POINTS IN REFERENCE PROFILES WITH SIGNAL > 2.% OF MAXIMUM BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 54 56 48 52 66 72 60 54 55 2 51 54 49 53 69 71 58 55 55 3 49 55 45 46 66 70 56 51 51 4 49 57 48 47 63 68 56 49 52 5 49 53 52 50 63 61 55 51 47 6 48 57 52 51 58 65 55 48 53 7 51 63 58 53 62 63 54 51 53 8 53 69 59 56 59 68 59 50 58 9 62 75 74 67 69 72 68 65 61 10 73 76 81 74 72 84 84 77 68 11 83 98 96 86 87 100 92 85 84 12 88 109 102 84 90 108 99 90 92 13 97 108 107 89 92 111 105 92 93 14 98 113 99 88 91 110 105 98 100 15 97 113 97 85 89 109 103 98 104 16 97 117 92 86 87 111 102 100 97 17 97 117 93 85 88 103 95 90 102 18 92 113 91 86 88 110 91 89 100 19 94 116 96 86 89 111 97 94 97 20 96 114 99 90 92 105 97 97 102 21 96 110 98 87 87 106 97 91 96 22 96 110 95 84 82 103 94 90 89 23 99 105 92 83 82 103 95 94 95 24 97 114 99 86 82 103 96 87 84 25 99 109 98 87 87 111 96 89 90 26 106 116 99 90 86 108 98 94 97 27 106 114 102 84 84 110 95 89 88 28 99 114 97 82 83 97 96 87 86 29 98 113 88 77 78 96 96 85 86 30 92 112 93 75 73 90 90 79 87 31 92 103 87 77 72 85 92 80 82 32 87 97 79 73 68 86 88 79 84 33 77 98 77 68 68 78 79 80 86 34 83 100 78 67 68 73 84 79 87 35 73 90 74 63 62 63 70 77 79 36 71 91 74 58 56 61 75 75 82 margin 130 155 138 126 128 148 138 130 136 MINIMUM INTEGRATION VOLUME IS 45 GRID POINTS CORRELATIONS BETWEEN REFERENCE PROFILES WITH CENTRAL PROFILE #1 BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 1.00 0.98 0.98 0.92 0.90 0.94 0.90 0.91 0.94 2 1.00 0.97 0.98 0.95 0.91 0.95 0.92 0.91 0.95 3 1.00 0.97 0.99 0.96 0.94 0.96 0.94 0.94 0.97 4 1.00 0.97 0.98 0.97 0.95 0.97 0.94 0.95 0.98 5 1.00 0.97 0.97 0.96 0.95 0.97 0.93 0.94 0.99 6 1.00 0.96 0.95 0.96 0.96 0.97 0.93 0.93 0.98 7 1.00 0.95 0.92 0.96 0.96 0.96 0.90 0.91 0.98 8 1.00 0.94 0.88 0.94 0.96 0.95 0.88 0.90 0.97 9 1.00 0.91 0.87 0.94 0.95 0.91 0.87 0.93 0.95 10 1.00 0.91 0.86 0.94 0.95 0.91 0.86 0.92 0.94 11 1.00 0.88 0.83 0.91 0.93 0.88 0.83 0.92 0.92 12 1.00 0.86 0.82 0.91 0.91 0.85 0.83 0.93 0.88 13 1.00 0.88 0.83 0.91 0.91 0.89 0.84 0.94 0.92 14 1.00 0.88 0.85 0.93 0.90 0.88 0.83 0.93 0.87 15 1.00 0.88 0.84 0.93 0.90 0.89 0.86 0.93 0.87 16 1.00 0.88 0.83 0.92 0.91 0.92 0.87 0.93 0.88 17 1.00 0.88 0.82 0.93 0.91 0.92 0.87 0.94 0.87 18 1.00 0.87 0.81 0.93 0.90 0.92 0.88 0.94 0.86 19 1.00 0.83 0.76 0.93 0.89 0.92 0.90 0.94 0.82 20 1.00 0.80 0.76 0.94 0.86 0.88 0.87 0.95 0.81 21 1.00 0.79 0.73 0.93 0.86 0.87 0.87 0.94 0.77 22 1.00 0.80 0.74 0.92 0.86 0.89 0.87 0.92 0.76 23 1.00 0.72 0.71 0.92 0.84 0.88 0.83 0.89 0.75 24 1.00 0.82 0.69 0.90 0.84 0.85 0.83 0.90 0.69 25 1.00 0.77 0.69 0.91 0.82 0.86 0.79 0.87 0.69 26 1.00 0.78 0.68 0.90 0.85 0.87 0.78 0.84 0.69 27 1.00 0.83 0.75 0.91 0.86 0.87 0.77 0.86 0.72 28 1.00 0.84 0.75 0.93 0.89 0.87 0.80 0.85 0.78 29 1.00 0.83 0.79 0.95 0.91 0.87 0.84 0.87 0.73 30 1.00 0.82 0.80 0.94 0.95 0.91 0.88 0.87 0.77 31 1.00 0.85 0.82 0.94 0.96 0.92 0.90 0.87 0.75 32 1.00 0.87 0.84 0.92 0.97 0.96 0.91 0.83 0.73 33 1.00 0.85 0.84 0.90 0.96 0.96 0.92 0.84 0.75 34 1.00 0.86 0.84 0.90 0.96 0.96 0.94 0.86 0.77 35 1.00 0.84 0.85 0.91 0.96 0.97 0.94 0.87 0.76 36 1.00 0.86 0.85 0.91 0.96 0.98 0.94 0.87 0.79 margin 1.00 0.96 0.93 0.98 0.98 0.98 0.97 0.98 0.92 CORRELATIONS BETWEEN REFERENCE PROFILES WITH RUN-AVERAGED PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.96 0.88 0.91 0.90 0.78 0.83 0.84 0.95 0.87 2 0.94 0.87 0.90 0.90 0.77 0.81 0.84 0.93 0.86 3 0.94 0.88 0.90 0.90 0.79 0.83 0.86 0.93 0.84 4 0.95 0.88 0.88 0.92 0.83 0.86 0.88 0.92 0.83 5 0.96 0.89 0.88 0.93 0.84 0.88 0.90 0.92 0.84 6 0.96 0.89 0.85 0.92 0.85 0.88 0.90 0.90 0.85 7 0.96 0.89 0.83 0.92 0.87 0.87 0.88 0.89 0.85 8 0.96 0.88 0.80 0.91 0.89 0.88 0.88 0.87 0.86 9 0.95 0.84 0.81 0.91 0.91 0.86 0.86 0.89 0.86 10 0.95 0.82 0.78 0.90 0.94 0.88 0.86 0.89 0.89 11 0.95 0.81 0.78 0.89 0.94 0.85 0.84 0.89 0.89 12 0.95 0.79 0.79 0.89 0.93 0.86 0.85 0.90 0.88 13 0.95 0.86 0.83 0.88 0.91 0.86 0.82 0.89 0.91 14 0.96 0.85 0.85 0.91 0.94 0.88 0.84 0.91 0.89 15 0.96 0.87 0.88 0.93 0.93 0.88 0.85 0.90 0.89 16 0.97 0.91 0.92 0.95 0.94 0.89 0.84 0.90 0.92 17 0.97 0.93 0.94 0.95 0.93 0.89 0.85 0.90 0.93 18 0.97 0.93 0.95 0.95 0.91 0.90 0.88 0.92 0.92 19 0.97 0.90 0.94 0.96 0.89 0.90 0.91 0.92 0.90 20 0.94 0.86 0.93 0.94 0.83 0.83 0.89 0.93 0.89 21 0.94 0.83 0.90 0.93 0.83 0.82 0.89 0.92 0.87 22 0.92 0.81 0.88 0.90 0.81 0.81 0.86 0.90 0.84 23 0.90 0.70 0.82 0.86 0.75 0.77 0.83 0.87 0.80 24 0.90 0.80 0.86 0.87 0.75 0.74 0.81 0.83 0.75 25 0.90 0.76 0.82 0.85 0.75 0.76 0.77 0.82 0.79 26 0.89 0.74 0.81 0.85 0.76 0.77 0.78 0.80 0.76 27 0.92 0.82 0.86 0.87 0.82 0.81 0.76 0.81 0.81 28 0.96 0.88 0.89 0.93 0.89 0.85 0.80 0.85 0.90 29 0.97 0.91 0.92 0.95 0.87 0.82 0.81 0.88 0.92 30 0.97 0.92 0.92 0.93 0.88 0.86 0.83 0.87 0.94 31 0.98 0.93 0.91 0.92 0.90 0.90 0.88 0.90 0.93 32 0.98 0.94 0.91 0.89 0.90 0.95 0.90 0.88 0.91 33 0.98 0.94 0.91 0.87 0.88 0.95 0.91 0.88 0.92 34 0.97 0.91 0.90 0.87 0.90 0.96 0.92 0.89 0.89 35 0.98 0.91 0.90 0.88 0.90 0.97 0.92 0.90 0.89 36 0.97 0.91 0.90 0.88 0.90 0.95 0.90 0.88 0.87 margin 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 CORRELATION BETWEEN OBSERVED AND EXPECTED PROFILES I/Sigma = mean of intensity/Sigma, where Sigma^2 = 4.0*[variance(I; from counting statistics) + 0.00010*I^2] CORR = mean correlation factor between observed and expected reflection profiles. E.S.D. = estimated standard deviation of CORR. = mean LP-corrected reflection intensity, assuming unpolarized incident beam. NUMBER = number of accepted reflections used to calculate I/Sigma, CORR, E.S.D., and . I/Sigma CORR E.S.D. NUMBER -2...-1 -0.172 0.032 -4. 998 -1... 0 -0.133 0.037 -1. 99881 0... 1 0.157 0.049 2. 166043 1... 2 0.295 0.084 6. 24112 2... 3 0.439 0.092 11. 10365 3... 6 0.541 0.099 21. 15255 6... 9 0.570 0.098 44. 7859 9...12 0.555 0.098 70. 4807 12...15 0.538 0.096 101. 3447 15...18 0.519 0.097 138. 2406 18...21 0.501 0.093 176. 1555 21...24 0.493 0.092 223. 970 24...27 0.484 0.092 257. 655 27...30 0.464 0.090 285. 363 30...33 0.448 0.092 325. 227 33...36 0.440 0.094 331. 147 36...39 0.425 0.083 393. 79 39...42 0.408 0.085 467. 49 42...45 0.426 0.105 642. 20 45...48 0.410 0.089 936. 28 48...51 0.364 0.082 2531. 9 339275 REFLECTIONS SAVED ON FILE "INTEGRATE.HKL" Time spent in the multi-tasking/processing part of INTEGRATE job # cpu-time wall-clock time (sec) 1 72.4 20.8 2 73.2 20.7 3 73.9 20.5 4 72.5 21.0 5 72.4 19.5 6 70.8 20.5 Time spent in the final, sequential part of INTEGRATE cpu-time wall-clock time (sec) 2.7 3.3 total cpu time used 437.9 sec total elapsed wall-clock time 24.3 sec