***** INTEGRATE ***** (VERSION January 10, 2014) 15-May-2014 NAME_TEMPLATE_OF_DATA_FRAMES=/dls/i04-1/data/2014/nt5073-16/BAZ2BA/BAZ2BA-x828/BAZ2BA-x828_1_????.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= 83.09 96.79 57.95 90.000 90.000 90.000 ROTATION_AXIS= 1.00000 0.00174 -0.00182 OSCILLATION_RANGE= 0.100000 DEGREES STARTING_ANGLE= 30.000 STARTING_FRAME= 1 X-RAY_WAVELENGTH= 0.92000 ANGSTROM INCIDENT_BEAM_DIRECTION= 0.001908 -0.002084 1.086953 NUMBER OF DETECTOR SEGMENTS 1 NX= 1475 NY= 1679 QX= 0.17200 QY= 0.17200 ORGX= 731.00 ORGY= 841.80 DETECTOR_DISTANCE= 189.230 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) 50.356 1.193 NUMBER OF TRUSTED DETECTOR PIXELS 2237780 MEAN CONTENTS OF TRUSTED PIXELS IN BACKGROUND TABLE 330.857 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= 0.99 ****************************************************************************** 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 1.097 2228492 0 1445 156 9 0.0429 0.1726 2 0 1.085 2228210 0 1479 153 11 0.0442 0.1529 3 0 1.072 2227924 0 1445 158 10 0.0424 0.1441 4 0 1.085 2227985 0 1446 158 13 0.0418 0.1390 5 0 1.072 2228186 0 1421 154 16 0.0411 0.1393 6 0 1.082 2228444 0 1395 154 16 0.0416 0.1337 7 0 1.076 2227998 0 1400 164 16 0.0432 0.1341 8 0 1.073 2227507 0 1381 171 14 0.0444 0.1355 9 0 1.074 2227817 0 1391 163 22 0.0417 0.1214 10 0 1.084 2228361 0 1419 152 18 0.0435 0.1271 11 0 1.074 2227903 0 1434 165 17 0.0420 0.1447 12 0 1.080 2227330 0 1467 176 12 0.0457 0.1552 13 0 1.079 2227179 0 1473 178 13 0.0438 0.1502 14 0 1.069 2226949 0 1463 185 15 0.0428 0.1343 15 0 1.074 2227115 0 1443 183 15 0.0418 0.1568 16 0 1.083 2227087 0 1464 183 19 0.0426 0.1358 17 0 1.081 2227676 0 1451 170 18 0.0417 0.1389 18 0 1.072 2227517 0 1446 167 17 0.0400 0.0994 19 0 1.075 2227166 0 1432 180 19 0.0404 0.1157 20 0 1.077 2227425 0 1413 178 12 0.0390 0.1337 21 0 1.089 2228297 0 1396 165 11 0.0414 0.1385 22 0 1.080 2229575 0 1421 141 9 0.0397 0.1484 23 0 1.079 2229518 0 1397 139 8 0.0410 0.1596 24 0 1.083 2229642 0 1391 140 11 0.0406 0.1533 25 0 1.078 2230088 0 1376 130 7 0.0431 0.1832 26 0 1.079 2230966 0 1358 115 11 0.0420 0.1374 27 0 1.077 2230205 0 1352 130 6 0.0408 0.1598 28 0 1.088 2230019 0 1361 128 5 0.0432 0.1482 29 0 1.087 2228821 0 1409 154 6 0.0421 0.1635 30 0 1.081 2229950 0 1421 136 8 0.0425 0.1542 31 0 1.084 2228664 0 1423 158 10 0.0397 0.1375 32 0 1.081 2227813 0 1421 175 9 0.0403 0.1331 33 0 1.090 2227615 0 1451 175 15 0.0377 0.1126 34 0 1.078 2229397 0 1438 149 9 0.0397 0.1502 35 0 1.079 2228938 0 1424 159 13 0.0405 0.1310 36 0 1.082 2229033 0 1399 150 7 0.0409 0.1425 37 0 1.081 2228849 0 1404 153 12 0.0413 0.1181 38 0 1.096 2228890 0 1398 156 10 0.0413 0.1403 39 0 1.088 2229511 0 1384 144 10 0.0423 0.1798 40 0 1.085 2228732 0 1370 157 23 0.0395 0.1013 41 0 1.089 2228645 0 1361 161 24 0.0389 0.1159 42 0 1.092 2228810 0 1383 159 12 0.0408 0.1474 43 0 1.094 2229109 0 1403 147 13 0.0414 0.1485 44 0 1.088 2228723 0 1412 155 21 0.0403 0.1122 45 0 1.088 2228578 0 1442 157 18 0.0395 0.1397 46 0 1.095 2227944 0 1465 171 15 0.0417 0.1309 47 0 1.091 2227615 0 1444 177 13 0.0397 0.1349 48 0 1.094 2227851 0 1473 172 11 0.0405 0.1650 49 0 1.094 2228533 0 1467 162 14 0.0422 0.1378 50 0 1.090 2228183 0 1480 160 16 0.0409 0.1379 1830 OUT OF 1890 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 82.981 96.654 57.940 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012051 0.010346 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.756 11.110 49.381 COORDINATES OF UNIT CELL B-AXIS -42.298 77.749 38.832 COORDINATES OF UNIT CELL C-AXIS -24.619 -33.535 40.328 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.016 -0.016 -0.006 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1830 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 474 122 205 229 143 106 176 214 156 SIGMAB (degree) 0.038 0.042 0.041 0.040 0.041 0.042 0.041 0.039 0.041 SIGMAR (degree) 0.059 0.062 0.055 0.055 0.062 0.062 0.056 0.053 0.060 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1830 STRONG REFLECTIONS ***** 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 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 1 2 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 2 4 2 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 3 5 3 1 0 0 0 0 1 6 13 6 1 0 0 0 0 0 1 3 2 1 0 0 0 0 1 3 6 4 1 0 0 0 0 1 8 18 10 2 0 -1 0 0 0 1 2 1 0 0 0 0 0 0 2 4 2 0 0 -1 0 0 1 5 10 6 1 0 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 2 1 0 0 -1 0 0 1 1 3 2 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 3 5 2 0 0 0 0 0 1 3 6 3 1 0 0 0 0 0 3 5 2 0 0 0 0 0 2 13 32 15 2 0 0 0 0 2 20 48 20 2 0 0 0 0 1 14 30 13 1 0 0 0 0 2 26 61 30 3 0 0 0 1 3 44100 45 3 0 0 0 0 2 28 57 25 2 0 0 0 0 2 14 33 16 2 0 0 0 0 2 22 50 21 2 0 0 0 0 2 14 28 11 1 0 0 0 0 1 2 5 3 0 0 0 0 0 1 3 6 3 0 0 0 0 0 1 2 4 2 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 0 0 0 0 0 0 0 1 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 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 1 2 4 2 0 0 0 0 0 0 1 3 2 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 6 11 5 1 0 0 0 0 1 3 5 2 0 0 0 0 0 1 2 2 2 0 0 0 0 0 2 10 16 7 1 0 0 0 0 1 4 5 3 1 0 0 0 0 1 2 2 1 0 0 0 0 0 1 6 9 4 0 0 0 0 0 1 3 3 2 0 0 -1 0 0 1 1 2 1 0 0 0 0 0 0 2 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 1 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 -1 0 0 0 0 0 0 0 0 -1 0 0 10846 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 1.095 2227851 0 1466 169 14 0.0405 0.1504 52 0 1.090 2227603 0 1429 172 13 0.0403 0.1418 53 0 1.102 2227780 0 1407 168 23 0.0412 0.1146 54 0 1.087 2227571 0 1397 174 26 0.0377 0.1093 55 0 1.092 2227502 0 1424 174 25 0.0390 0.1025 56 0 1.098 2227944 0 1408 168 23 0.0435 0.1012 57 0 1.093 2228067 0 1440 168 11 0.0413 0.1484 58 0 1.099 2228079 0 1478 167 12 0.0423 0.1457 59 0 1.096 2227840 0 1469 167 11 0.0410 0.1449 60 0 1.095 2228011 0 1439 161 11 0.0408 0.1380 61 0 1.094 2227870 0 1460 168 24 0.0408 0.1157 62 0 1.107 2228217 0 1459 161 20 0.0422 0.1393 63 0 1.095 2228742 0 1418 151 24 0.0400 0.1177 64 0 1.100 2228939 0 1429 146 19 0.0411 0.1243 65 0 1.105 2228780 0 1397 150 15 0.0409 0.1161 66 0 1.100 2229491 0 1396 137 12 0.0416 0.1587 67 0 1.094 2229649 0 1363 133 13 0.0443 0.1346 68 0 1.094 2229399 0 1367 147 17 0.0440 0.1247 69 0 1.097 2229286 0 1377 144 13 0.0401 0.1349 70 0 1.102 2229077 0 1362 144 14 0.0406 0.1349 71 0 1.102 2228790 0 1388 154 6 0.0428 0.1771 72 0 1.105 2229295 0 1406 143 7 0.0437 0.1940 73 0 1.097 2229156 0 1417 150 7 0.0416 0.1957 74 0 1.104 2229170 0 1404 151 9 0.0400 0.1775 75 0 1.098 2229278 0 1413 146 10 0.0422 0.1611 76 0 1.103 2228781 0 1405 161 12 0.0394 0.1420 77 0 1.095 2228365 0 1389 163 14 0.0385 0.1287 78 0 1.101 2228246 0 1396 165 14 0.0401 0.1317 79 0 1.109 2228451 0 1374 156 10 0.0402 0.1635 80 0 1.107 2228522 0 1378 152 7 0.0418 0.1637 81 0 1.105 2228688 0 1375 152 3 0.0409 0.1798 82 0 1.105 2227768 0 1375 174 12 0.0420 0.1224 83 0 1.111 2228170 0 1401 169 10 0.0401 0.1388 84 0 1.100 2228924 0 1437 150 8 0.0372 0.1356 85 0 1.101 2227966 0 1432 168 10 0.0414 0.1423 86 0 1.108 2228484 0 1417 156 5 0.0422 0.1541 87 0 1.109 2228579 0 1409 161 5 0.0419 0.1614 88 0 1.099 2228672 0 1392 158 14 0.0421 0.1378 89 0 1.105 2229207 0 1393 153 6 0.0396 0.1558 90 0 1.108 2229361 0 1414 147 6 0.0409 0.1665 91 0 1.110 2229148 0 1417 147 4 0.0439 0.1768 92 0 1.106 2229397 0 1391 145 9 0.0416 0.1477 93 0 1.099 2229183 0 1405 149 8 0.0425 0.1306 94 0 1.115 2228950 0 1410 152 14 0.0417 0.1138 95 0 1.108 2228728 0 1439 162 20 0.0380 0.1063 96 0 1.123 2229165 0 1421 148 22 0.0397 0.0959 97 0 1.117 2229907 0 1429 131 7 0.0415 0.1512 98 0 1.110 2229640 0 1434 139 12 0.0413 0.1359 99 0 1.104 2229271 0 1427 148 10 0.0398 0.1368 100 0 1.113 2229201 0 1406 144 8 0.0418 0.1445 1817 OUT OF 1873 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.03 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 82.986 96.664 57.939 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012050 0.010345 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.767 11.110 49.375 COORDINATES OF UNIT CELL B-AXIS -42.294 77.760 38.839 COORDINATES OF UNIT CELL C-AXIS -24.615 -33.533 40.332 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.016 -0.021 -0.000 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1817 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 465 116 205 224 139 104 185 224 150 SIGMAB (degree) 0.039 0.042 0.041 0.040 0.041 0.042 0.041 0.040 0.041 SIGMAR (degree) 0.059 0.060 0.053 0.056 0.063 0.063 0.055 0.053 0.060 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1817 STRONG REFLECTIONS ***** 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 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 0 1 2 1 0 0 0 0 0 0 1 3 2 0 0 0 0 0 0 2 4 2 0 0 0 0 0 0 1 3 2 0 0 0 0 0 1 3 5 3 1 0 0 0 0 1 6 13 7 1 0 0 0 0 1 1 3 2 0 0 0 0 0 1 3 6 4 1 0 0 0 0 1 9 18 10 2 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 4 2 0 0 0 0 0 1 5 10 6 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 3 2 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 0 0 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 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 3 6 3 0 0 0 0 0 1 3 6 3 0 0 0 0 0 1 3 6 3 0 0 0 0 0 2 14 33 15 2 0 0 0 0 2 21 50 21 2 0 0 0 0 1 14 32 14 1 0 0 0 0 2 27 62 30 3 0 0 0 1 3 45100 44 3 0 0 0 0 3 28 57 24 2 0 0 0 0 2 14 33 15 2 0 0 0 0 2 22 50 21 2 0 0 0 1 2 14 28 11 1 0 0 0 0 1 3 5 3 0 0 0 0 0 1 3 6 3 0 0 0 0 0 1 3 4 2 0 0 0 0 0 0 1 1 0 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 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 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 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 2 4 2 0 0 0 0 0 1 1 2 2 0 0 0 0 0 0 1 2 2 0 0 0 0 0 1 6 12 6 1 0 0 0 0 1 3 5 3 0 0 0 -1 0 1 2 3 2 0 0 0 0 0 2 9 17 7 1 0 0 0 0 1 4 5 3 1 0 0 0 0 1 2 2 1 0 0 0 0 0 1 5 9 4 0 0 0 0 0 1 2 3 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 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 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 10815 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 1.104 2229177 0 1404 148 9 0.0393 0.1180 102 0 1.114 2228940 0 1405 155 17 0.0397 0.0896 103 0 1.102 2229493 0 1418 140 16 0.0385 0.0970 104 0 1.114 2229583 0 1449 137 13 0.0391 0.1154 105 0 1.114 2229648 0 1443 140 9 0.0433 0.1351 106 0 1.115 2228256 0 1425 163 11 0.0407 0.1484 107 0 1.111 2228199 0 1428 171 11 0.0398 0.1449 108 0 1.117 2228793 0 1424 157 18 0.0401 0.1301 109 0 1.107 2228363 0 1411 161 23 0.0404 0.1053 110 0 1.111 2227591 0 1398 175 26 0.0399 0.0941 111 0 1.112 2228145 0 1393 167 17 0.0396 0.1314 112 0 1.106 2228160 0 1404 170 11 0.0372 0.1634 113 0 1.102 2228780 0 1406 148 18 0.0404 0.0976 114 0 1.102 2228122 0 1421 163 22 0.0383 0.0949 115 0 1.113 2228148 0 1422 164 17 0.0393 0.1022 116 0 1.097 2228470 0 1452 163 13 0.0414 0.1204 117 0 1.099 2228384 0 1441 162 10 0.0403 0.1258 118 0 1.106 2227733 0 1439 175 16 0.0373 0.1282 119 0 1.098 2228659 0 1440 160 16 0.0397 0.1487 120 0 1.100 2228343 0 1447 162 23 0.0408 0.1276 121 0 1.094 2227992 0 1437 168 16 0.0418 0.1315 122 0 1.096 2227929 0 1448 168 14 0.0405 0.1356 123 0 1.093 2227472 0 1438 177 8 0.0411 0.1492 124 0 1.089 2227812 0 1425 181 6 0.0392 0.1586 125 0 1.102 2228338 0 1427 168 7 0.0387 0.1602 126 0 1.116 2228786 0 1408 158 11 0.0380 0.1385 127 0 1.118 2228818 0 1412 155 11 0.0408 0.1355 128 0 1.130 2228968 0 1404 158 11 0.0417 0.1507 129 0 1.116 2228757 0 1440 159 11 0.0407 0.1461 130 0 1.110 2228941 0 1449 156 6 0.0431 0.1616 131 0 1.114 2228441 0 1480 163 8 0.0405 0.1616 132 0 1.110 2228262 0 1443 170 7 0.0401 0.1594 133 0 1.113 2228314 0 1442 168 12 0.0414 0.1567 134 0 1.116 2228273 0 1443 167 10 0.0434 0.1480 135 0 1.119 2228225 0 1424 173 16 0.0396 0.1321 136 0 1.118 2227688 0 1436 179 17 0.0404 0.1155 137 0 1.126 2228113 0 1437 170 16 0.0379 0.1128 138 0 1.117 2228193 0 1433 163 10 0.0409 0.1138 139 0 1.115 2227430 0 1412 174 9 0.0401 0.1271 140 0 1.104 2227852 0 1440 172 8 0.0389 0.1322 141 0 1.118 2228775 0 1434 159 5 0.0410 0.1536 142 0 1.117 2228826 0 1397 152 9 0.0427 0.1447 143 0 1.125 2228791 0 1400 158 8 0.0386 0.1503 144 0 1.114 2228852 0 1411 153 14 0.0410 0.1195 145 0 1.114 2228727 0 1409 155 16 0.0408 0.1146 146 0 1.119 2227734 0 1415 173 14 0.0399 0.1271 147 0 1.117 2227780 0 1404 170 16 0.0400 0.0997 148 0 1.112 2227871 0 1411 170 8 0.0387 0.1133 149 0 1.122 2227971 0 1429 169 11 0.0382 0.1163 150 0 1.114 2227902 0 1450 170 8 0.0406 0.1294 1876 OUT OF 1941 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.29 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 82.987 96.668 57.939 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012050 0.010345 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.771 11.110 49.373 COORDINATES OF UNIT CELL B-AXIS -42.295 77.763 38.843 COORDINATES OF UNIT CELL C-AXIS -24.613 -33.533 40.333 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.015 -0.022 0.001 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1876 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 482 127 204 214 137 112 201 236 160 SIGMAB (degree) 0.039 0.042 0.040 0.040 0.041 0.042 0.041 0.040 0.041 SIGMAR (degree) 0.059 0.062 0.054 0.057 0.064 0.063 0.055 0.055 0.062 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1876 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 1 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 1 2 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 4 2 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 3 6 4 1 0 -1 0 0 1 6 14 8 1 0 0 0 0 0 2 3 2 0 0 0 0 0 1 4 7 4 1 0 -1 0 0 1 9 20 11 1 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 4 2 0 0 0 0 0 1 5 10 5 1 0 0 0 0 1 0 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 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 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 3 5 3 1 0 0 0 0 1 3 6 3 0 0 0 0 0 0 3 5 3 1 0 0 0 0 1 14 35 16 2 0 0 0 0 2 21 51 22 2 0 0 0 0 2 15 32 14 1 0 0 0 0 2 27 63 31 3 0 0 0 0 3 45100 45 3 0 -1 0 0 3 29 58 26 2 0 0 0 0 1 14 32 15 1 0 0 0 0 2 23 51 21 2 0 0 0 0 2 15 29 12 1 0 0 0 0 1 2 5 3 0 0 0 -1 0 1 4 6 3 0 0 0 0 0 1 3 4 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 2 3 2 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 7 12 6 1 0 -1 0 0 1 3 5 3 1 0 0 0 0 1 2 3 2 0 0 0 0 0 2 11 17 8 1 0 0 0 0 1 4 6 3 1 0 0 0 0 1 2 3 2 0 0 0 0 0 2 6 9 4 1 0 0 0 0 1 3 3 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10833 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 1.114 2228465 0 1450 164 7 0.0411 0.1438 152 0 1.126 2228779 0 1461 160 7 0.0400 0.1556 153 0 1.133 2228658 0 1458 157 10 0.0391 0.1206 154 0 1.114 2228543 0 1436 166 16 0.0411 0.1262 155 0 1.115 2228271 0 1443 161 11 0.0400 0.1359 156 0 1.122 2229324 0 1462 148 9 0.0407 0.1479 157 0 1.122 2228021 0 1448 170 10 0.0389 0.1432 158 0 1.120 2227541 0 1410 176 12 0.0388 0.1278 159 0 1.113 2227280 0 1414 186 21 0.0414 0.1118 160 0 1.130 2227558 0 1438 180 10 0.0408 0.1446 161 0 1.126 2227823 0 1436 173 7 0.0408 0.1637 162 0 1.117 2227277 0 1404 184 5 0.0405 0.1661 163 0 1.126 2227839 0 1421 174 3 0.0412 0.1717 164 0 1.120 2228332 0 1412 163 8 0.0413 0.1484 165 0 1.135 2227697 0 1438 171 8 0.0420 0.1426 166 0 1.111 2227392 0 1410 178 10 0.0409 0.1328 167 0 1.122 2227714 0 1391 176 16 0.0416 0.1186 168 0 1.114 2228056 0 1399 167 13 0.0412 0.1232 169 0 1.120 2228586 0 1411 160 14 0.0386 0.1306 170 0 1.125 2228381 0 1398 161 14 0.0397 0.1191 171 0 1.126 2228544 0 1408 160 14 0.0412 0.1187 172 0 1.124 2228448 0 1443 161 10 0.0401 0.1345 173 0 1.125 2228212 0 1438 172 12 0.0405 0.1329 174 0 1.121 2227320 0 1444 180 12 0.0430 0.1214 175 0 1.109 2227435 0 1468 183 12 0.0389 0.1269 176 0 1.125 2227534 0 1456 182 11 0.0425 0.1311 177 0 1.124 2227974 0 1460 169 12 0.0393 0.1319 178 0 1.119 2228597 0 1443 160 7 0.0391 0.1441 179 0 1.121 2228857 0 1422 153 12 0.0384 0.1377 180 0 1.125 2228496 0 1401 164 8 0.0439 0.1837 181 0 1.138 2228176 0 1421 168 20 0.0425 0.1214 182 0 1.129 2229028 0 1432 151 10 0.0401 0.1557 183 0 1.126 2227912 0 1417 181 13 0.0417 0.1443 184 0 1.132 2227652 0 1456 180 9 0.0380 0.1303 185 0 1.124 2227363 0 1427 177 9 0.0428 0.1291 186 0 1.129 2228398 0 1421 163 6 0.0416 0.1554 187 0 1.128 2229519 0 1409 142 6 0.0418 0.1569 188 0 1.132 2229438 0 1379 147 3 0.0412 0.1902 189 0 1.123 2229430 0 1376 144 4 0.0402 0.1948 190 0 1.133 2228777 0 1403 150 9 0.0419 0.1550 191 0 1.126 2228287 0 1423 161 11 0.0436 0.1302 192 0 1.130 2227585 0 1435 175 12 0.0396 0.1459 193 0 1.136 2227880 0 1456 174 5 0.0429 0.1559 194 0 1.132 2228555 0 1450 159 12 0.0399 0.1375 195 0 1.125 2228485 0 1458 165 6 0.0417 0.1676 196 0 1.129 2229155 0 1442 151 3 0.0407 0.1535 197 0 1.136 2228459 0 1448 158 9 0.0414 0.1279 198 0 1.134 2227746 0 1471 174 8 0.0389 0.1207 199 0 1.132 2227451 0 1470 180 8 0.0407 0.1288 200 0 1.123 2227588 0 1467 175 9 0.0419 0.1318 1860 OUT OF 1929 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.29 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 82.992 96.672 57.940 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012049 0.010344 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.781 11.100 49.369 COORDINATES OF UNIT CELL B-AXIS -42.281 77.772 38.849 COORDINATES OF UNIT CELL C-AXIS -24.614 -33.530 40.335 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.018 -0.022 0.011 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1860 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 481 127 216 216 128 105 198 228 153 SIGMAB (degree) 0.039 0.042 0.040 0.040 0.041 0.041 0.040 0.040 0.041 SIGMAR (degree) 0.059 0.061 0.053 0.056 0.064 0.062 0.053 0.054 0.062 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1860 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 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 1 1 1 0 0 0 0 0 0 1 2 2 0 0 0 0 0 0 2 4 2 1 0 0 0 0 1 2 3 2 0 0 0 0 0 1 3 6 4 1 0 0 0 0 1 6 14 8 1 0 0 0 0 0 2 3 2 0 0 0 0 0 1 4 7 4 1 0 0 0 0 1 9 19 10 1 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 5 10 5 1 0 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 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 1 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 1 3 5 3 1 0 0 0 0 1 3 6 3 1 0 0 0 0 1 3 5 3 0 0 0 0 0 1 14 34 17 2 0 0 0 0 2 21 51 22 2 0 0 0 0 2 15 32 14 1 0 -1 0 0 2 27 62 30 2 0 0 0 0 3 45100 44 3 0 0 0 0 3 29 57 25 2 0 0 0 0 1 13 32 14 1 0 0 0 0 2 22 50 21 2 0 0 0 0 2 14 27 11 1 0 0 0 0 1 2 4 2 0 0 0 0 0 1 3 6 3 0 0 0 0 0 1 3 4 2 0 0 0 0 0 0 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 2 3 2 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 6 12 6 1 0 0 0 0 1 3 5 3 1 0 0 0 0 1 2 3 2 1 0 0 0 0 2 10 17 8 1 0 0 0 0 1 4 6 3 1 0 0 0 0 1 2 3 2 1 0 0 0 0 1 5 8 4 0 0 0 0 0 1 2 3 2 1 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 2 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 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 0 0 0 0 0 0 0 10879 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 1.130 2228148 0 1462 169 8 0.0422 0.1397 202 0 1.138 2228303 0 1455 166 10 0.0386 0.1335 203 0 1.131 2228455 0 1437 164 15 0.0407 0.1265 204 0 1.136 2228734 0 1413 157 9 0.0420 0.1421 205 0 1.137 2228974 0 1393 150 7 0.0396 0.1293 206 0 1.124 2228806 0 1407 154 9 0.0394 0.1195 207 0 1.128 2228998 0 1404 149 9 0.0401 0.1153 208 0 1.135 2228436 0 1427 164 6 0.0415 0.1364 209 0 1.136 2229030 0 1457 151 4 0.0411 0.1401 210 0 1.132 2229174 0 1449 157 4 0.0403 0.1473 211 0 1.128 2229320 0 1428 149 7 0.0407 0.1411 212 0 1.132 2229111 0 1413 146 9 0.0407 0.1308 213 0 1.132 2229272 0 1417 142 7 0.0391 0.1290 214 0 1.134 2229312 0 1394 147 8 0.0401 0.1358 215 0 1.128 2229798 0 1382 138 8 0.0404 0.1209 216 0 1.135 2229292 0 1381 149 6 0.0392 0.1317 217 0 1.131 2230077 0 1373 139 8 0.0377 0.1427 218 0 1.142 2229524 0 1372 141 10 0.0411 0.1356 219 0 1.136 2230215 0 1364 132 18 0.0403 0.1023 220 0 1.131 2230394 0 1372 127 18 0.0363 0.1079 221 0 1.136 2230424 0 1431 126 12 0.0400 0.1036 222 0 1.131 2230391 0 1428 133 15 0.0420 0.1084 223 0 1.140 2231005 0 1425 121 7 0.0379 0.1195 224 0 1.131 2230958 0 1448 119 7 0.0380 0.1187 225 0 1.125 2229800 0 1440 134 9 0.0360 0.1072 226 0 1.129 2229869 0 1458 132 10 0.0415 0.0922 227 0 1.140 2230067 0 1418 132 7 0.0384 0.1022 228 0 1.125 2230144 0 1404 130 7 0.0397 0.1154 229 0 1.133 2230307 0 1373 129 7 0.0371 0.1207 230 0 1.133 2230161 0 1383 136 10 0.0378 0.1170 231 0 1.140 2230714 0 1405 123 9 0.0388 0.1266 232 0 1.134 2230123 0 1400 138 10 0.0409 0.1375 233 0 1.132 2230420 0 1399 131 12 0.0391 0.1274 234 0 1.126 2230635 0 1434 129 14 0.0407 0.1338 235 0 1.139 2230219 0 1418 137 13 0.0396 0.1228 236 0 1.130 2230477 0 1414 131 9 0.0376 0.1446 237 0 1.133 2230532 0 1401 123 10 0.0397 0.1430 238 0 1.128 2230968 0 1374 118 10 0.0386 0.1507 239 0 1.140 2230924 0 1358 115 11 0.0434 0.1339 240 0 1.132 2230202 0 1325 133 6 0.0444 0.1551 241 0 1.127 2229227 0 1348 151 10 0.0402 0.1468 242 0 1.138 2228889 0 1407 146 10 0.0451 0.1488 243 0 1.138 2229287 0 1404 140 9 0.0410 0.1389 244 0 1.132 2228182 0 1414 160 10 0.0401 0.1262 245 0 1.142 2227505 0 1440 167 11 0.0387 0.1224 246 0 1.131 2227530 0 1459 171 9 0.0410 0.1309 247 0 1.131 2228201 0 1457 157 5 0.0401 0.1347 248 0 1.134 2227694 0 1449 168 12 0.0383 0.1179 249 0 1.134 2227550 0 1458 170 10 0.0414 0.1208 250 0 1.131 2227955 0 1462 162 10 0.0407 0.1118 1765 OUT OF 1836 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.29 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 82.994 96.686 57.939 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012049 0.010343 0.017260 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.790 11.085 49.365 COORDINATES OF UNIT CELL B-AXIS -42.269 77.788 38.865 COORDINATES OF UNIT CELL C-AXIS -24.616 -33.528 40.335 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.019 -0.020 0.024 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1765 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 453 112 199 197 124 110 206 223 135 SIGMAB (degree) 0.038 0.041 0.039 0.040 0.042 0.041 0.040 0.040 0.041 SIGMAR (degree) 0.060 0.061 0.053 0.057 0.065 0.062 0.054 0.055 0.062 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1765 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 1 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 2 1 0 0 0 0 0 0 2 3 2 0 0 0 0 0 0 2 3 2 0 0 0 0 0 1 3 6 4 1 0 -1 0 0 1 6 13 7 1 0 0 0 0 1 2 3 2 0 0 0 0 0 1 4 7 4 1 0 0 0 0 1 9 19 10 1 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 5 9 5 0 0 0 0 0 0 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 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 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 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 1 2 5 3 0 0 0 0 0 1 3 6 3 1 0 0 0 0 1 2 5 3 1 0 0 0 0 2 15 35 17 2 0 0 0 0 2 23 52 23 2 0 0 0 0 2 15 33 15 1 0 0 0 0 2 28 62 29 3 0 0 0 0 3 47100 44 3 0 0 0 0 3 30 59 26 2 0 0 0 0 2 13 30 14 1 0 0 0 0 2 22 48 19 1 0 0 0 0 2 15 27 10 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 3 6 2 0 0 0 0 0 1 2 4 1 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 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 1 3 2 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 6 12 6 1 0 0 0 0 1 3 5 3 1 0 0 0 0 1 2 3 2 1 0 0 0 0 2 11 18 9 1 0 0 0 0 1 4 6 4 1 0 0 0 0 1 2 3 2 1 0 0 0 0 1 6 8 4 1 0 0 0 0 1 2 3 2 1 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 1 1 0 0 -1 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 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 10827 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 1.135 2228096 0 1440 166 8 0.0411 0.1267 252 0 1.135 2228072 0 1439 162 4 0.0420 0.1390 253 0 1.133 2227886 0 1408 171 7 0.0388 0.1254 254 0 1.133 2228485 0 1419 155 10 0.0399 0.1244 255 0 1.134 2228267 0 1433 158 9 0.0393 0.1196 256 0 1.126 2228881 0 1436 147 10 0.0414 0.1225 257 0 1.139 2228553 0 1441 152 13 0.0395 0.1173 258 0 1.136 2228446 0 1458 157 7 0.0386 0.1288 259 0 1.137 2228337 0 1481 155 2 0.0424 0.1406 260 0 1.134 2227867 0 1471 162 3 0.0403 0.1426 261 0 1.135 2227851 0 1453 166 5 0.0383 0.1278 262 0 1.142 2228476 0 1463 158 5 0.0400 0.1268 263 0 1.128 2228875 0 1434 149 11 0.0423 0.1179 264 0 1.141 2228855 0 1399 150 7 0.0406 0.1349 265 0 1.135 2229364 0 1358 140 10 0.0407 0.1222 266 0 1.129 2229530 0 1385 141 4 0.0435 0.1584 267 0 1.136 2229204 0 1405 149 10 0.0403 0.1348 268 0 1.137 2229757 0 1422 133 13 0.0400 0.1367 269 0 1.136 2229790 0 1428 141 8 0.0389 0.1140 270 0 1.134 2230354 0 1430 125 9 0.0364 0.1169 271 0 1.136 2230061 0 1423 127 12 0.0403 0.1046 272 0 1.136 2229293 0 1418 145 12 0.0391 0.1195 273 0 1.128 2229539 0 1426 142 8 0.0401 0.1214 274 0 1.140 2229231 0 1416 145 8 0.0380 0.1304 275 0 1.129 2228655 0 1411 158 8 0.0403 0.1233 276 0 1.137 2229561 0 1411 141 5 0.0380 0.1257 277 0 1.139 2229788 0 1433 134 11 0.0362 0.1147 278 0 1.137 2229158 0 1394 147 15 0.0401 0.1067 279 0 1.142 2229511 0 1366 139 11 0.0406 0.1139 280 0 1.140 2229963 0 1352 134 8 0.0353 0.1393 281 0 1.136 2229647 0 1361 140 10 0.0395 0.1482 282 0 1.124 2230267 0 1378 129 10 0.0386 0.1290 283 0 1.144 2230296 0 1401 131 9 0.0353 0.1302 284 0 1.137 2229719 0 1429 136 10 0.0387 0.1229 285 0 1.135 2229090 0 1414 144 16 0.0387 0.1022 286 0 1.130 2228699 0 1441 153 12 0.0388 0.1036 287 0 1.135 2229445 0 1441 141 11 0.0405 0.1087 288 0 1.132 2229399 0 1426 142 7 0.0420 0.1316 289 0 1.136 2229176 0 1435 142 7 0.0408 0.1461 290 0 1.132 2229427 0 1418 136 11 0.0415 0.1093 291 0 1.132 2229425 0 1381 138 8 0.0369 0.1164 292 0 1.138 2228257 0 1398 160 14 0.0379 0.1137 293 0 1.140 2227641 0 1427 171 8 0.0377 0.1230 294 0 1.134 2228033 0 1443 165 10 0.0394 0.1259 295 0 1.147 2227867 0 1447 163 4 0.0407 0.1437 296 0 1.142 2227441 0 1418 175 13 0.0409 0.1147 297 0 1.136 2227972 0 1402 161 10 0.0408 0.1088 298 0 1.127 2228821 0 1404 146 7 0.0403 0.1040 299 0 1.140 2229578 0 1419 137 2 0.0435 0.1372 300 0 1.125 2229466 0 1382 135 3 0.0400 0.1338 1842 OUT OF 1901 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.000 96.691 57.942 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012048 0.010342 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.799 11.059 49.368 COORDINATES OF UNIT CELL B-AXIS -42.248 77.798 38.881 COORDINATES OF UNIT CELL C-AXIS -24.625 -33.529 40.332 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.020 -0.011 0.039 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1842 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 472 118 210 209 130 117 215 225 139 SIGMAB (degree) 0.038 0.041 0.040 0.040 0.042 0.041 0.040 0.040 0.041 SIGMAR (degree) 0.060 0.060 0.052 0.057 0.065 0.063 0.055 0.056 0.063 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1842 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 -1 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 2 0 0 0 0 0 0 2 3 2 0 0 0 0 0 0 2 3 2 1 0 0 0 0 1 3 6 4 1 0 0 0 0 1 6 14 8 1 0 0 0 0 1 2 4 2 1 0 -1 0 0 1 4 7 4 1 0 -1 0 0 1 9 19 11 2 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 3 2 1 0 0 0 0 1 5 9 5 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 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 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 1 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 2 5 3 1 0 -1 0 0 1 3 6 3 0 0 -1 0 0 1 2 5 3 1 0 0 0 0 2 14 35 17 2 0 0 0 0 2 22 52 23 2 0 0 0 0 2 15 33 15 2 0 -1 0 0 2 27 62 30 3 0 0 0 0 4 46100 45 4 0 0 0 0 3 30 59 26 2 0 0 0 0 2 13 30 14 1 0 -1 0 0 2 22 48 20 2 0 0 0 0 2 14 27 11 1 0 0 0 0 1 3 4 2 0 0 -1 0 0 1 3 5 2 0 0 0 0 0 1 2 4 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 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 1 3 2 1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 6 12 7 1 0 0 0 0 1 3 5 3 1 0 0 0 0 1 2 3 2 0 0 0 0 0 2 10 18 9 1 0 0 0 0 1 4 7 4 1 0 -1 0 0 1 2 3 2 0 0 0 0 0 1 6 9 4 1 0 0 0 0 1 3 3 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10827 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 1.144 2229532 0 1392 140 4 0.0381 0.1376 302 0 1.149 2230610 0 1426 118 6 0.0372 0.1240 303 0 1.135 2230305 0 1427 123 10 0.0411 0.1087 304 0 1.138 2230165 0 1387 126 1 0.0375 0.1211 305 0 1.136 2229763 0 1368 136 2 0.0375 0.1301 306 0 1.128 2229854 0 1403 132 5 0.0375 0.1155 307 0 1.131 2230433 0 1389 119 3 0.0389 0.1237 308 0 1.141 2229781 0 1370 130 6 0.0403 0.1064 309 0 1.143 2229461 0 1359 140 6 0.0409 0.1156 310 0 1.139 2229591 0 1403 139 4 0.0400 0.1204 311 0 1.136 2229679 0 1390 137 2 0.0384 0.1220 312 0 1.136 2229887 0 1399 133 2 0.0388 0.1319 313 0 1.135 2229632 0 1414 136 5 0.0400 0.1234 314 0 1.142 2229870 0 1444 133 6 0.0372 0.1194 315 0 1.133 2229668 0 1441 132 11 0.0382 0.1014 316 0 1.139 2229148 0 1438 144 9 0.0368 0.1088 317 0 1.142 2229724 0 1439 135 5 0.0383 0.1271 318 0 1.140 2228787 0 1447 157 8 0.0369 0.1311 319 0 1.138 2228887 0 1432 149 9 0.0383 0.1179 320 0 1.136 2228216 0 1453 162 6 0.0388 0.1227 321 0 1.137 2227842 0 1456 167 7 0.0399 0.1112 322 0 1.136 2227942 0 1458 164 9 0.0376 0.1044 323 0 1.136 2228234 0 1449 156 4 0.0425 0.1131 324 0 1.145 2228978 0 1437 146 7 0.0430 0.1150 325 0 1.151 2228793 0 1437 146 7 0.0424 0.1166 326 0 1.137 2229497 0 1424 139 6 0.0445 0.1153 327 0 1.138 2229000 0 1419 151 6 0.0396 0.1262 328 0 1.132 2229269 0 1419 145 7 0.0381 0.1089 329 0 1.130 2229406 0 1436 138 4 0.0438 0.1157 330 0 1.144 2229582 0 1418 136 7 0.0420 0.1110 331 0 1.133 2229385 0 1409 144 7 0.0406 0.1334 332 0 1.140 2229447 0 1424 144 6 0.0419 0.1453 333 0 1.132 2230003 0 1432 133 9 0.0439 0.1255 334 0 1.134 2229661 0 1423 141 11 0.0417 0.1177 335 0 1.139 2229733 0 1386 135 7 0.0409 0.1243 336 0 1.138 2229630 0 1411 138 8 0.0400 0.1168 337 0 1.139 2230478 0 1389 118 5 0.0377 0.1178 338 0 1.149 2230034 0 1384 124 6 0.0360 0.1224 339 0 1.142 2229810 0 1351 131 5 0.0410 0.1299 340 0 1.130 2229874 0 1350 133 3 0.0395 0.1407 341 0 1.139 2229846 0 1367 130 3 0.0400 0.1226 342 0 1.128 2229302 0 1382 140 6 0.0420 0.1127 343 0 1.141 2228914 0 1396 149 5 0.0386 0.1133 344 0 1.136 2229538 0 1418 139 4 0.0387 0.1153 345 0 1.134 2230051 0 1424 130 9 0.0385 0.1063 346 0 1.139 2229018 0 1452 152 7 0.0427 0.1195 347 0 1.138 2229317 0 1440 142 13 0.0385 0.0938 348 0 1.133 2229413 0 1479 141 19 0.0391 0.0845 349 0 1.137 2229374 0 1444 141 18 0.0395 0.0901 350 0 1.135 2229665 0 1447 139 9 0.0390 0.1236 1781 OUT OF 1821 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.28 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.007 96.677 57.941 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012047 0.010344 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.798 11.038 49.385 COORDINATES OF UNIT CELL B-AXIS -42.237 77.782 38.890 COORDINATES OF UNIT CELL C-AXIS -24.635 -33.536 40.318 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.015 0.005 0.045 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1781 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 458 115 201 195 126 116 211 219 131 SIGMAB (degree) 0.038 0.041 0.039 0.040 0.042 0.041 0.040 0.040 0.041 SIGMAR (degree) 0.060 0.060 0.052 0.057 0.065 0.063 0.054 0.057 0.063 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1781 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 1 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 2 0 0 0 0 0 1 2 3 2 1 0 -1 0 0 1 3 6 4 1 0 0 0 0 1 6 13 8 1 0 0 0 0 1 2 3 2 1 0 0 0 0 1 4 7 4 1 0 0 0 0 1 9 20 11 1 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 4 2 0 0 0 0 0 1 5 10 5 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 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 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 0 0 0 0 0 0 0 0 0 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 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 2 4 2 0 0 0 0 0 1 3 6 3 1 0 0 0 0 1 2 4 2 1 0 0 0 0 2 15 35 17 2 0 0 0 0 2 23 52 23 2 0 0 0 0 2 15 33 15 2 0 0 0 0 3 29 64 31 3 0 0 0 0 4 47100 45 3 0 0 0 0 3 31 58 26 2 0 0 0 0 2 14 31 14 1 0 0 0 0 2 21 46 19 1 0 0 0 0 2 14 26 10 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 3 5 2 0 0 0 0 0 1 2 3 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 6 13 7 1 0 -1 0 0 1 3 5 3 1 0 0 0 0 1 2 3 2 1 0 0 0 1 2 11 19 9 1 0 0 0 0 1 4 7 4 1 0 0 0 0 1 2 3 2 1 0 0 0 0 2 6 9 4 0 0 0 0 0 1 3 4 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 1 1 0 0 0 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 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 10796 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 1.138 2229984 0 1437 138 4 0.0418 0.1297 352 0 1.138 2230033 0 1451 134 4 0.0386 0.1280 353 0 1.134 2229358 0 1471 145 8 0.0381 0.1082 354 0 1.125 2229237 0 1445 140 10 0.0383 0.0955 355 0 1.135 2229429 0 1409 138 5 0.0386 0.1193 356 0 1.132 2229368 0 1426 140 7 0.0391 0.1136 357 0 1.145 2229463 0 1401 146 16 0.0392 0.1062 358 0 1.138 2229832 0 1402 137 13 0.0372 0.0994 359 0 1.136 2229670 0 1401 138 7 0.0394 0.1271 360 0 1.130 2229190 0 1399 149 11 0.0396 0.1229 361 0 1.130 2229254 0 1433 148 6 0.0391 0.1283 362 0 1.138 2229006 0 1406 151 11 0.0389 0.0983 363 0 1.129 2229412 0 1403 135 14 0.0409 0.0851 364 0 1.146 2229350 0 1410 141 2 0.0406 0.1459 365 0 1.138 2230767 0 1402 118 0 0.0414 0.1546 366 0 1.130 2230306 0 1397 125 0 0.0383 0.1428 367 0 1.131 2229852 0 1399 132 6 0.0341 0.1219 368 0 1.130 2230415 0 1385 123 7 0.0400 0.1142 369 0 1.139 2230220 0 1403 129 5 0.0365 0.1179 370 0 1.131 2229955 0 1402 125 5 0.0409 0.1058 371 0 1.141 2229583 0 1414 134 5 0.0386 0.1164 372 0 1.131 2229240 0 1440 144 4 0.0418 0.1223 373 0 1.139 2229099 0 1433 144 6 0.0374 0.1504 374 0 1.140 2228911 0 1471 151 9 0.0421 0.1266 375 0 1.138 2229034 0 1461 152 11 0.0407 0.1271 376 0 1.128 2229719 0 1422 136 7 0.0396 0.1246 377 0 1.138 2229419 0 1431 143 7 0.0382 0.1236 378 0 1.133 2229625 0 1424 143 6 0.0398 0.1237 379 0 1.129 2230229 0 1421 130 4 0.0381 0.1256 380 0 1.135 2229587 0 1389 142 2 0.0424 0.1334 381 0 1.124 2229178 0 1385 149 3 0.0394 0.1246 382 0 1.130 2228940 0 1395 152 2 0.0384 0.1235 383 0 1.138 2229175 0 1409 151 8 0.0366 0.1097 384 0 1.139 2229636 0 1402 140 3 0.0357 0.1244 385 0 1.130 2229586 0 1413 142 3 0.0396 0.1325 386 0 1.150 2229879 0 1434 137 3 0.0389 0.1362 387 0 1.134 2229601 0 1428 139 5 0.0370 0.1151 388 0 1.134 2230416 0 1423 122 9 0.0371 0.0973 389 0 1.135 2230461 0 1401 125 6 0.0402 0.1079 390 0 1.129 2231112 0 1416 112 3 0.0400 0.1354 391 0 1.140 2230675 0 1436 117 1 0.0427 0.1376 392 0 1.133 2229720 0 1411 141 5 0.0390 0.1184 393 0 1.136 2230025 0 1424 128 4 0.0408 0.1153 394 0 1.137 2230967 0 1423 112 3 0.0427 0.1168 395 0 1.136 2230221 0 1440 129 4 0.0403 0.1353 396 0 1.140 2229545 0 1419 141 3 0.0419 0.1331 397 0 1.133 2230254 0 1434 128 1 0.0410 0.1442 398 0 1.130 2230113 0 1436 133 5 0.0385 0.1222 399 0 1.125 2229949 0 1443 137 4 0.0387 0.1154 400 0 1.128 2229841 0 1471 135 4 0.0397 0.1211 1739 OUT OF 1792 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.03 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.012 96.687 57.940 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012046 0.010343 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.786 11.046 49.407 COORDINATES OF UNIT CELL B-AXIS -42.269 77.775 38.894 COORDINATES OF UNIT CELL C-AXIS -24.638 -33.547 40.306 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.003 0.015 0.031 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1739 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 451 119 203 189 118 110 207 208 128 SIGMAB (degree) 0.038 0.042 0.040 0.040 0.041 0.040 0.039 0.040 0.041 SIGMAR (degree) 0.060 0.060 0.051 0.057 0.064 0.062 0.053 0.058 0.064 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1739 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 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 2 0 0 0 0 0 1 2 3 2 1 0 0 0 0 1 3 5 4 1 0 0 0 0 1 6 12 7 1 0 0 0 0 1 2 3 2 1 0 0 0 0 1 4 7 5 1 0 0 0 0 1 10 19 11 1 0 0 0 0 1 1 2 1 0 0 0 0 0 1 3 4 2 0 0 -1 0 0 1 5 9 5 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 -1 -1 0 0 0 2 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 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 0 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 0 0 0 1 2 4 2 1 0 0 0 0 1 2 5 3 1 0 0 0 0 0 2 4 2 1 0 0 0 0 2 15 33 16 2 0 0 0 0 2 25 52 24 2 0 0 0 0 2 17 34 16 2 0 0 0 1 3 29 61 30 3 0 0 0 1 4 50100 46 3 0 0 0 0 3 33 61 28 2 0 0 0 0 2 14 30 13 1 0 0 0 0 2 22 46 19 2 0 0 0 0 2 15 27 11 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 3 5 2 0 0 0 0 0 1 2 4 2 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 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 1 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 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 7 12 7 1 0 0 0 0 1 3 5 3 1 0 0 0 0 0 1 2 2 1 0 0 0 0 2 11 19 10 1 0 0 0 0 1 4 7 4 1 0 0 0 0 1 2 3 2 1 0 0 0 0 1 6 9 4 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 2 1 0 0 -1 0 0 0 1 1 1 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 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 10893 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 1.134 2229725 0 1483 140 10 0.0378 0.0928 402 0 1.139 2229981 0 1468 135 6 0.0371 0.1051 403 0 1.131 2229825 0 1486 140 13 0.0346 0.0811 404 0 1.122 2230037 0 1460 136 4 0.0395 0.1098 405 0 1.123 2230758 0 1425 123 8 0.0367 0.0928 406 0 1.144 2230281 0 1398 130 5 0.0391 0.1146 407 0 1.139 2230562 0 1412 123 7 0.0353 0.1010 408 0 1.136 2230868 0 1407 118 3 0.0376 0.1305 409 0 1.140 2230617 0 1385 121 2 0.0374 0.1422 410 0 1.137 2230985 0 1398 116 6 0.0403 0.1271 411 0 1.135 2230609 0 1409 124 7 0.0389 0.1209 412 0 1.133 2230955 0 1446 120 4 0.0402 0.1250 413 0 1.134 2230523 0 1470 123 5 0.0381 0.1192 414 0 1.138 2229761 0 1490 136 10 0.0382 0.0942 415 0 1.131 2230098 0 1481 130 5 0.0415 0.1132 416 0 1.138 2229762 0 1462 143 5 0.0389 0.1202 417 0 1.134 2229969 0 1460 135 5 0.0381 0.1262 418 0 1.132 2229591 0 1456 140 4 0.0402 0.1237 419 0 1.129 2229953 0 1423 140 3 0.0369 0.1300 420 0 1.132 2230275 0 1387 129 5 0.0384 0.1287 421 0 1.132 2230720 0 1381 122 2 0.0386 0.1324 422 0 1.122 2230495 0 1394 119 4 0.0385 0.1068 423 0 1.132 2229981 0 1382 132 3 0.0361 0.1103 424 0 1.126 2229943 0 1392 133 2 0.0411 0.1187 425 0 1.116 2230336 0 1399 123 4 0.0385 0.1101 426 0 1.129 2230258 0 1375 132 5 0.0392 0.1159 427 0 1.120 2230602 0 1374 122 6 0.0418 0.1163 428 0 1.141 2229132 0 1388 142 5 0.0377 0.0967 429 0 1.121 2229264 0 1411 140 7 0.0376 0.0972 430 0 1.119 2229874 0 1394 130 6 0.0396 0.1041 431 0 1.128 2229904 0 1427 134 4 0.0368 0.1158 432 0 1.126 2230011 0 1443 128 4 0.0381 0.1091 433 0 1.132 2230723 0 1452 119 3 0.0378 0.1105 434 0 1.128 2230207 0 1418 128 7 0.0390 0.1108 435 0 1.128 2230665 0 1420 117 3 0.0411 0.1295 436 0 1.129 2230507 0 1432 123 2 0.0416 0.1401 437 0 1.119 2230512 0 1430 126 2 0.0402 0.1295 438 0 1.130 2230301 0 1417 125 3 0.0411 0.1116 439 0 1.126 2230147 0 1431 130 3 0.0422 0.1197 440 0 1.116 2230597 0 1432 118 5 0.0393 0.1098 441 0 1.123 2229990 0 1447 129 4 0.0390 0.1095 442 0 1.120 2229267 0 1424 140 4 0.0394 0.1167 443 0 1.133 2229189 0 1410 140 4 0.0384 0.1094 444 0 1.119 2229755 0 1389 130 9 0.0375 0.0963 445 0 1.119 2230107 0 1374 130 3 0.0393 0.1364 446 0 1.134 2229900 0 1369 131 6 0.0409 0.1327 447 0 1.124 2230006 0 1401 128 8 0.0378 0.1198 448 0 1.124 2230096 0 1400 125 6 0.0406 0.1117 449 0 1.121 2229995 0 1439 131 5 0.0408 0.1168 450 0 1.116 2229868 0 1476 136 4 0.0391 0.1132 1699 OUT OF 1749 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.014 96.677 57.941 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012046 0.010344 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.770 11.069 49.428 COORDINATES OF UNIT CELL B-AXIS -42.308 77.746 38.885 COORDINATES OF UNIT CELL C-AXIS -24.636 -33.561 40.297 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.010 0.020 0.007 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1699 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 445 115 190 175 112 113 215 203 124 SIGMAB (degree) 0.038 0.042 0.040 0.041 0.041 0.040 0.039 0.040 0.042 SIGMAR (degree) 0.060 0.060 0.050 0.057 0.064 0.061 0.053 0.058 0.065 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1699 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 -1 0 0 0 0 0 1 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 2 0 0 0 0 0 1 1 2 2 0 0 0 0 0 1 3 5 3 1 0 0 0 0 1 6 12 7 1 0 0 0 0 1 2 3 2 1 0 0 0 0 1 4 7 4 1 0 0 0 0 1 9 19 11 1 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 5 10 5 1 0 0 0 0 0 1 1 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 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 0 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 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 1 2 4 2 1 0 0 0 0 1 3 5 2 0 0 0 0 0 1 2 4 2 0 0 0 0 0 2 14 32 16 2 0 0 0 0 2 23 51 23 2 0 0 0 0 2 17 34 16 2 0 0 0 1 3 29 61 30 3 0 0 0 1 4 49100 46 4 0 0 0 1 3 33 61 28 3 0 0 0 0 2 14 30 13 1 0 0 0 0 3 21 46 19 2 0 0 0 0 2 14 27 11 1 0 0 0 0 1 2 4 2 0 0 0 0 0 1 3 5 2 0 0 0 0 0 1 2 4 2 0 0 0 0 0 0 1 1 0 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 -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 1 2 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 7 13 7 1 0 0 0 0 1 3 5 3 1 0 0 0 0 1 2 3 2 1 0 -1 0 0 2 11 19 10 1 0 0 0 0 1 4 7 4 1 0 0 0 0 1 2 3 2 1 0 -1 0 0 1 5 9 4 1 0 -1 0 0 1 2 4 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10870 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 1.127 2230047 0 1473 135 7 0.0391 0.1078 452 0 1.123 2230243 0 1466 131 9 0.0406 0.1132 453 0 1.123 2231113 0 1459 111 13 0.0414 0.0874 454 0 1.119 2229950 0 1452 134 13 0.0421 0.0845 455 0 1.120 2229672 0 1430 139 7 0.0410 0.1088 456 0 1.125 2229800 0 1428 136 6 0.0425 0.1140 457 0 1.123 2229875 0 1430 139 5 0.0413 0.1233 458 0 1.126 2230069 0 1374 133 8 0.0410 0.1081 459 0 1.123 2230501 0 1345 127 8 0.0385 0.0857 460 0 1.119 2230456 0 1397 126 9 0.0402 0.0943 461 0 1.112 2230350 0 1379 129 7 0.0374 0.1231 462 0 1.122 2230151 0 1382 133 10 0.0396 0.0980 463 0 1.105 2229899 0 1404 133 5 0.0354 0.1004 464 0 1.121 2229209 0 1422 140 2 0.0400 0.1024 465 0 1.122 2229727 0 1422 133 5 0.0387 0.0932 466 0 1.115 2229652 0 1462 138 3 0.0394 0.1124 467 0 1.118 2229949 0 1473 133 4 0.0358 0.1107 468 0 1.124 2230199 0 1479 130 5 0.0380 0.1178 469 0 1.125 2230707 0 1477 119 9 0.0390 0.1051 470 0 1.118 2230396 0 1448 122 7 0.0413 0.1119 471 0 1.125 2230549 0 1461 118 2 0.0394 0.1206 472 0 1.117 2230730 0 1437 120 5 0.0375 0.1072 473 0 1.113 2230867 0 1418 117 4 0.0390 0.1126 474 0 1.123 2231040 0 1431 117 6 0.0367 0.1055 475 0 1.121 2231691 0 1398 100 4 0.0365 0.1061 476 0 1.117 2231296 0 1389 112 5 0.0407 0.1131 477 0 1.109 2230555 0 1376 120 12 0.0381 0.0821 478 0 1.110 2230901 0 1397 114 6 0.0398 0.1054 479 0 1.118 2230913 0 1390 119 8 0.0401 0.0918 480 0 1.122 2230526 0 1403 128 4 0.0369 0.1031 481 0 1.116 2230670 0 1422 120 8 0.0375 0.0910 482 0 1.114 2230867 0 1449 112 7 0.0371 0.0891 483 0 1.113 2230442 0 1470 124 4 0.0401 0.1159 484 0 1.115 2230702 0 1450 122 5 0.0355 0.1180 485 0 1.120 2230216 0 1397 128 1 0.0412 0.1378 486 0 1.111 2230458 0 1401 124 7 0.0405 0.1034 487 0 1.117 2229785 0 1401 138 5 0.0388 0.1133 488 0 1.105 2229750 0 1405 142 7 0.0399 0.1085 489 0 1.121 2229770 0 1380 134 3 0.0422 0.1236 490 0 1.104 2230060 0 1405 133 2 0.0389 0.1220 491 0 1.118 2229767 0 1389 134 2 0.0413 0.1220 492 0 1.122 2229603 0 1364 140 2 0.0405 0.1229 493 0 1.116 2230029 0 1367 135 2 0.0433 0.1384 494 0 1.112 2230044 0 1397 131 2 0.0391 0.1241 495 0 1.108 2230588 0 1407 121 4 0.0378 0.1029 496 0 1.113 2230913 0 1415 115 8 0.0383 0.0916 497 0 1.108 2230356 0 1440 127 6 0.0416 0.0968 498 0 1.110 2229508 0 1442 143 8 0.0398 0.1044 499 0 1.107 2230181 0 1447 136 1 0.0405 0.1257 500 0 1.107 2231077 0 1436 117 0 0.0411 0.1290 1665 OUT OF 1716 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.021 96.687 57.945 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012045 0.010343 0.017258 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.761 11.087 49.447 COORDINATES OF UNIT CELL B-AXIS -42.343 77.741 38.882 COORDINATES OF UNIT CELL C-AXIS -24.637 -33.572 40.293 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.019 0.023 -0.010 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1665 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 445 116 191 176 113 110 198 193 119 SIGMAB (degree) 0.039 0.042 0.040 0.041 0.042 0.040 0.039 0.041 0.042 SIGMAR (degree) 0.060 0.059 0.049 0.056 0.064 0.062 0.054 0.059 0.065 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1665 STRONG REFLECTIONS ***** 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 1 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 2 1 0 0 0 0 0 0 2 3 2 0 0 0 0 0 1 2 2 2 0 0 0 0 0 1 3 5 3 1 0 -1 0 0 1 6 12 7 1 0 -1 0 0 1 2 3 2 1 0 0 0 0 1 4 6 5 1 0 0 0 0 2 9 20 12 2 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 4 2 0 0 0 0 0 1 5 10 6 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 2 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 -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 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 2 4 2 1 0 0 0 0 0 3 6 3 1 0 0 0 0 0 2 4 2 0 0 0 0 0 2 16 32 16 2 0 0 0 0 3 26 52 23 2 0 0 0 0 2 19 36 16 2 0 -1 0 0 3 29 61 31 3 0 0 0 0 4 50100 48 4 0 0 0 0 4 35 64 30 3 0 0 0 0 2 14 30 14 1 0 0 0 0 2 23 46 20 2 0 0 0 0 2 16 28 12 2 0 0 0 0 1 3 4 2 0 0 0 0 0 1 3 5 2 0 0 0 0 0 1 3 4 2 0 0 0 0 0 0 1 1 0 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 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 1 3 2 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 8 13 7 1 0 -1 0 0 1 3 5 3 1 0 0 0 0 1 2 3 1 0 0 0 0 0 2 12 20 11 2 0 0 0 0 1 5 7 4 1 0 0 0 0 1 2 3 2 1 0 0 0 0 1 6 9 5 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10846 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 1.115 2231392 0 1417 112 4 0.0408 0.1145 502 0 1.099 2231757 0 1386 105 1 0.0388 0.1167 503 0 1.120 2231586 0 1387 105 2 0.0385 0.1144 504 0 1.108 2231023 0 1390 115 3 0.0384 0.0985 505 0 1.110 2230687 0 1402 122 6 0.0395 0.0976 506 0 1.099 2230442 0 1405 124 3 0.0385 0.0938 507 0 1.111 2229729 0 1409 138 3 0.0394 0.1084 508 0 1.108 2229683 0 1421 133 2 0.0378 0.1185 509 0 1.114 2229282 0 1422 139 2 0.0395 0.1206 510 0 1.103 2229517 0 1433 136 4 0.0368 0.1147 511 0 1.109 2229546 0 1443 142 3 0.0352 0.1118 512 0 1.102 2229456 0 1460 139 6 0.0388 0.1048 513 0 1.100 2229207 0 1448 144 7 0.0394 0.1114 514 0 1.105 2229689 0 1457 132 4 0.0428 0.1235 515 0 1.113 2230121 0 1455 128 5 0.0390 0.1182 516 0 1.105 2229855 0 1455 128 9 0.0390 0.0944 517 0 1.103 2230158 0 1435 130 5 0.0383 0.1137 518 0 1.107 2229454 0 1430 146 4 0.0387 0.1234 519 0 1.099 2229745 0 1436 143 6 0.0397 0.1136 520 0 1.110 2229682 0 1425 138 7 0.0382 0.1089 521 0 1.106 2230327 0 1417 131 6 0.0394 0.1119 522 0 1.099 2230775 0 1404 122 3 0.0407 0.1231 523 0 1.108 2230789 0 1440 118 2 0.0405 0.1127 524 0 1.094 2230651 0 1408 120 6 0.0440 0.0962 525 0 1.108 2230545 0 1431 125 6 0.0419 0.0830 526 0 1.113 2230748 0 1426 117 5 0.0398 0.0966 527 0 1.099 2231121 0 1419 113 0 0.0446 0.1197 528 0 1.094 2230332 0 1406 123 1 0.0369 0.1081 529 0 1.110 2230610 0 1435 120 3 0.0412 0.1035 530 0 1.097 2230264 0 1444 119 4 0.0364 0.0931 531 0 1.102 2230512 0 1447 118 5 0.0374 0.0991 532 0 1.110 2230762 0 1452 115 0 0.0405 0.1233 533 0 1.088 2230361 0 1461 122 0 0.0403 0.1308 534 0 1.099 2229875 0 1462 130 6 0.0404 0.1078 535 0 1.093 2229560 0 1455 139 5 0.0385 0.1047 536 0 1.090 2229269 0 1412 143 10 0.0387 0.0992 537 0 1.097 2229274 0 1417 148 5 0.0393 0.1069 538 0 1.097 2229568 0 1439 136 6 0.0406 0.1116 539 0 1.091 2230027 0 1434 132 3 0.0429 0.1226 540 0 1.096 2230117 0 1428 127 3 0.0429 0.1207 541 0 1.093 2229930 0 1436 124 4 0.0408 0.1147 542 0 1.092 2229673 0 1426 133 10 0.0424 0.0941 543 0 1.092 2230353 0 1435 122 5 0.0394 0.1008 544 0 1.101 2229943 0 1423 126 4 0.0406 0.1110 545 0 1.092 2229740 0 1399 129 3 0.0397 0.1197 546 0 1.099 2229411 0 1383 140 2 0.0438 0.1211 547 0 1.093 2229769 0 1385 127 2 0.0427 0.1206 548 0 1.092 2230473 0 1394 122 2 0.0385 0.1200 549 0 1.097 2229696 0 1421 133 2 0.0401 0.1059 550 0 1.093 2229628 0 1420 133 1 0.0420 0.1109 1665 OUT OF 1718 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.30 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.032 96.696 57.946 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012044 0.010342 0.017257 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.763 11.099 49.460 COORDINATES OF UNIT CELL B-AXIS -42.366 77.739 38.884 COORDINATES OF UNIT CELL C-AXIS -24.635 -33.579 40.291 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.026 0.024 -0.020 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1665 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 442 109 187 178 116 117 207 188 117 SIGMAB (degree) 0.040 0.043 0.041 0.042 0.043 0.041 0.039 0.041 0.043 SIGMAR (degree) 0.060 0.060 0.050 0.055 0.063 0.062 0.053 0.059 0.065 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1665 STRONG REFLECTIONS ***** 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 1 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 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 3 5 3 1 0 -1 0 0 1 7 12 8 2 0 -1 0 0 1 2 3 2 1 0 0 0 0 1 4 6 4 1 0 -1 0 0 2 9 19 12 2 0 -1 0 0 1 2 2 1 0 0 0 0 0 1 2 4 3 1 0 0 0 0 1 5 11 6 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 2 1 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 0 0 0 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 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 3 4 2 1 0 0 0 0 1 4 6 3 1 0 0 0 0 1 3 5 2 1 0 0 0 0 2 16 32 16 2 0 0 0 0 3 27 54 25 3 0 0 0 0 3 19 37 18 2 0 0 0 1 3 29 60 31 3 0 -1 0 1 5 50100 48 4 0 0 0 0 4 35 65 31 3 0 0 0 0 2 14 31 15 2 0 0 0 0 3 22 47 21 2 0 -1 0 0 2 15 29 13 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 3 5 3 0 0 -1 0 0 1 3 4 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 2 1 0 -1 0 0 0 1 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 8 14 8 1 0 0 0 0 1 3 5 3 1 0 0 0 0 1 2 3 1 0 0 0 0 0 2 13 22 12 2 0 0 0 0 1 5 7 4 1 0 0 0 0 1 2 3 2 1 0 0 0 0 2 6 10 5 1 0 -1 0 0 1 3 4 2 1 0 0 0 0 1 2 2 1 1 0 0 0 0 1 2 2 1 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10844 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 1.091 2229338 0 1419 144 4 0.0377 0.1038 552 0 1.099 2229279 0 1437 138 7 0.0424 0.0988 553 0 1.085 2229237 0 1476 140 2 0.0383 0.1208 554 0 1.097 2229399 0 1456 141 3 0.0408 0.1246 555 0 1.086 2229457 0 1439 139 4 0.0401 0.1133 556 0 1.086 2229683 0 1428 134 7 0.0380 0.0997 557 0 1.085 2229623 0 1422 143 4 0.0415 0.1090 558 0 1.081 2229986 0 1419 136 4 0.0411 0.1234 559 0 1.082 2230636 0 1392 119 3 0.0384 0.1261 560 0 1.096 2230753 0 1386 121 6 0.0395 0.1109 561 0 1.089 2230235 0 1371 124 8 0.0393 0.0922 562 0 1.093 2231143 0 1399 112 3 0.0386 0.0939 563 0 1.087 2231007 0 1388 113 6 0.0392 0.0925 564 0 1.084 2231283 0 1407 109 7 0.0419 0.0764 565 0 1.091 2230974 0 1381 116 7 0.0387 0.0918 566 0 1.093 2231065 0 1389 109 4 0.0409 0.1078 567 0 1.103 2230903 0 1413 114 1 0.0410 0.1012 568 0 1.091 2230327 0 1431 123 5 0.0416 0.1235 569 0 1.093 2229654 0 1416 135 3 0.0419 0.1102 570 0 1.084 2229534 0 1414 142 7 0.0406 0.0982 571 0 1.089 2229177 0 1398 145 7 0.0429 0.0968 572 0 1.094 2229739 0 1405 139 2 0.0380 0.1272 573 0 1.086 2229405 0 1394 144 5 0.0396 0.1169 574 0 1.083 2229667 0 1389 134 5 0.0374 0.0949 575 0 1.096 2230451 0 1384 127 2 0.0351 0.1041 576 0 1.081 2230366 0 1396 128 3 0.0374 0.0997 577 0 1.095 2230573 0 1411 122 2 0.0373 0.1133 578 0 1.093 2229830 0 1411 134 3 0.0410 0.1127 579 0 1.069 2229894 0 1408 134 4 0.0413 0.1077 580 0 1.091 2230238 0 1390 126 5 0.0413 0.1003 581 0 1.100 2229910 0 1418 132 4 0.0421 0.1026 582 0 1.085 2230046 0 1402 132 4 0.0401 0.1240 583 0 1.094 2229906 0 1395 124 6 0.0396 0.1066 584 0 1.086 2229803 0 1415 125 6 0.0416 0.1016 585 0 1.091 2229075 0 1408 136 7 0.0426 0.1067 586 0 1.080 2229401 0 1408 134 6 0.0390 0.1071 587 0 1.082 2229033 0 1418 146 5 0.0399 0.1249 588 0 1.079 2229742 0 1436 131 4 0.0402 0.1301 589 0 1.080 2229877 0 1416 132 8 0.0404 0.1205 590 0 1.087 2229954 0 1387 125 6 0.0424 0.1228 591 0 1.091 2229753 0 1383 128 2 0.0405 0.1437 592 0 1.073 2229848 0 1378 127 3 0.0412 0.1236 593 0 1.078 2230053 0 1393 119 1 0.0422 0.1337 594 0 1.075 2230015 0 1381 124 3 0.0439 0.1187 595 0 1.083 2229737 0 1400 132 4 0.0413 0.1203 596 0 1.073 2230380 0 1426 122 2 0.0419 0.1236 597 0 1.083 2230068 0 1445 128 0 0.0408 0.1238 598 0 1.084 2229279 0 1453 142 6 0.0400 0.1179 599 0 1.074 2229681 0 1422 140 5 0.0372 0.1184 600 0 1.074 2230212 0 1445 122 5 0.0396 0.1177 1655 OUT OF 1706 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.030 96.728 57.940 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012044 0.010338 0.017259 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.751 11.123 49.467 COORDINATES OF UNIT CELL B-AXIS -42.403 77.763 38.876 COORDINATES OF UNIT CELL C-AXIS -24.631 -33.573 40.289 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.027 0.022 -0.037 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1655 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 443 105 177 170 115 120 217 191 114 SIGMAB (degree) 0.040 0.043 0.040 0.042 0.043 0.041 0.039 0.042 0.043 SIGMAR (degree) 0.060 0.060 0.050 0.056 0.063 0.062 0.054 0.059 0.065 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1655 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 -1 0 0 0 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 2 3 2 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 3 5 3 1 0 0 0 0 1 6 12 7 1 0 0 0 0 1 1 2 2 1 0 0 0 0 1 3 6 4 1 0 0 0 0 2 9 18 11 2 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 4 2 1 0 0 0 0 1 5 10 6 1 0 -1 0 0 0 1 1 1 0 0 -1 0 0 1 1 1 1 0 0 -1 0 0 1 1 2 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 0 0 0 0 0 0 0 0 0 0 0 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 1 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 1 0 0 0 0 0 0 1 3 5 2 1 0 0 0 0 1 4 6 3 1 0 0 0 0 1 3 5 2 1 0 -1 0 0 2 16 31 16 2 0 0 0 0 3 28 53 24 3 0 0 0 0 3 23 39 18 2 0 0 0 0 4 29 58 30 3 0 0 0 0 6 52100 47 4 0 0 0 0 5 38 68 32 3 0 0 0 0 2 13 29 14 1 0 0 0 0 3 22 46 21 2 0 0 0 0 3 16 30 14 2 0 0 0 0 1 2 4 2 0 0 -1 0 0 1 3 5 2 0 0 0 0 0 1 3 4 2 0 0 0 0 0 0 0 1 0 0 -1 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 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 -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 2 3 2 0 0 -1 0 0 0 1 2 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 2 10 15 7 1 0 0 0 0 1 4 6 3 1 0 0 0 0 1 2 3 1 0 0 0 0 0 3 15 23 11 2 0 0 0 0 2 6 7 4 1 0 0 0 0 1 3 3 2 1 0 0 0 0 2 7 11 6 1 0 0 0 0 1 4 5 2 1 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 2 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 0 0 0 0 0 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 10832 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 1.066 2230232 0 1423 119 5 0.0392 0.1066 602 0 1.081 2230070 0 1420 123 5 0.0414 0.1156 603 0 1.077 2229674 0 1376 135 9 0.0389 0.1032 604 0 1.080 2230263 0 1390 127 11 0.0432 0.0931 605 0 1.080 2230049 0 1377 125 14 0.0389 0.0944 606 0 1.076 2230425 0 1388 114 10 0.0411 0.0979 607 0 1.076 2230357 0 1388 121 4 0.0407 0.1148 608 0 1.069 2229763 0 1443 129 4 0.0400 0.1216 609 0 1.073 2230875 0 1448 112 4 0.0418 0.1192 610 0 1.074 2230311 0 1462 121 8 0.0388 0.1109 611 0 1.074 2230209 0 1465 119 4 0.0370 0.1202 612 0 1.077 2230608 0 1458 117 4 0.0396 0.1259 613 0 1.071 2230295 0 1439 123 6 0.0396 0.1195 614 0 1.081 2229820 0 1405 125 6 0.0402 0.1131 615 0 1.072 2230102 0 1379 122 5 0.0394 0.1181 616 0 1.078 2230663 0 1388 116 2 0.0415 0.1445 617 0 1.072 2231252 0 1405 108 4 0.0419 0.1397 618 0 1.061 2230829 0 1412 110 7 0.0407 0.1081 619 0 1.066 2230235 0 1441 121 8 0.0407 0.1102 620 0 1.076 2229739 0 1471 129 8 0.0420 0.1115 621 0 1.066 2229743 0 1499 129 8 0.0420 0.1088 622 0 1.074 2229722 0 1501 134 8 0.0408 0.0951 623 0 1.068 2229879 0 1493 124 2 0.0426 0.1284 624 0 1.068 2230113 0 1473 127 3 0.0414 0.1219 625 0 1.065 2229950 0 1423 125 7 0.0416 0.1041 626 0 1.063 2229738 0 1394 135 10 0.0398 0.0898 627 0 1.071 2229951 0 1381 128 4 0.0406 0.1204 628 0 1.073 2230497 0 1391 117 6 0.0384 0.1235 629 0 1.072 2230311 0 1414 123 4 0.0404 0.1153 630 0 1.069 2229643 0 1417 138 4 0.0403 0.1213 631 0 1.059 2230274 0 1406 125 1 0.0425 0.1231 632 0 1.068 2230143 0 1459 123 1 0.0426 0.1256 633 0 1.066 2230946 0 1480 114 5 0.0392 0.1069 634 0 1.066 2231305 0 1463 107 4 0.0369 0.1022 635 0 1.067 2230919 0 1475 113 2 0.0406 0.0965 636 0 1.067 2231141 0 1438 110 2 0.0425 0.0962 637 0 1.063 2230812 0 1460 117 1 0.0410 0.1065 638 0 1.064 2231237 0 1428 110 1 0.0402 0.1173 639 0 1.070 2230444 0 1394 129 5 0.0382 0.1223 640 0 1.062 2230708 0 1401 118 4 0.0411 0.1157 641 0 1.061 2230751 0 1390 117 6 0.0412 0.1135 642 0 1.059 2231532 0 1393 102 7 0.0427 0.0945 643 0 1.066 2231038 0 1412 109 7 0.0443 0.1250 644 0 1.064 2230812 0 1392 116 6 0.0393 0.0993 645 0 1.063 2230582 0 1392 115 5 0.0403 0.1017 646 0 1.067 2231026 0 1433 109 5 0.0405 0.1117 647 0 1.057 2230790 0 1410 116 5 0.0420 0.1212 648 0 1.060 2230182 0 1427 128 4 0.0431 0.1369 649 0 1.056 2229688 0 1425 128 2 0.0398 0.1378 650 0 1.058 2229996 0 1405 126 1 0.0405 0.1210 1577 OUT OF 1620 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.33 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.038 96.736 57.945 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012043 0.010337 0.017258 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.754 11.128 49.477 COORDINATES OF UNIT CELL B-AXIS -42.415 77.764 38.879 COORDINATES OF UNIT CELL C-AXIS -24.633 -33.579 40.289 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.031 0.024 -0.042 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1577 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 429 105 174 162 106 109 201 177 107 SIGMAB (degree) 0.041 0.043 0.042 0.043 0.044 0.041 0.040 0.042 0.044 SIGMAR (degree) 0.060 0.060 0.050 0.055 0.062 0.061 0.053 0.059 0.065 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1577 STRONG REFLECTIONS ***** 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 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 3 2 0 0 0 1 0 1 1 2 1 1 0 0 0 0 1 3 4 3 1 0 0 0 0 2 7 11 7 1 0 0 0 0 0 1 2 2 0 0 0 0 0 1 3 5 4 1 0 0 0 1 2 9 18 11 2 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 4 2 0 0 -1 0 0 1 5 11 6 1 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 3 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 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 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 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 3 5 3 0 0 0 0 0 1 4 7 4 0 0 0 0 0 1 4 6 3 1 0 0 0 1 3 16 32 16 2 0 0 0 1 4 28 54 25 2 0 0 0 0 4 22 40 18 2 0 0 0 1 4 29 59 30 3 0 0 0 1 6 52100 48 4 0 0 0 1 5 39 68 32 3 0 0 0 0 2 14 31 15 1 0 0 0 1 3 23 46 21 2 0 0 0 1 3 16 30 14 1 0 -1 0 0 1 3 5 2 0 0 0 0 0 1 4 6 3 0 0 0 0 0 1 3 4 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 3 3 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 1 3 10 15 8 1 0 0 0 0 2 5 6 3 1 0 0 0 0 1 2 3 1 0 0 -1 0 0 3 15 24 11 2 0 0 0 1 2 6 7 3 1 0 0 0 0 1 3 3 1 0 0 0 0 0 2 7 12 6 1 0 0 0 0 1 3 5 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 3 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 10809 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 1.066 2229922 0 1409 128 2 0.0437 0.1038 652 0 1.057 2229240 0 1416 140 1 0.0403 0.1080 653 0 1.059 2229254 0 1395 136 3 0.0401 0.0951 654 0 1.066 2229207 0 1381 136 4 0.0421 0.0937 655 0 1.067 2229348 0 1388 139 4 0.0402 0.1231 656 0 1.059 2229653 0 1393 140 5 0.0418 0.1191 657 0 1.062 2230275 0 1405 123 4 0.0431 0.1155 658 0 1.058 2230358 0 1429 117 3 0.0429 0.1221 659 0 1.057 2230345 0 1443 112 3 0.0401 0.1180 660 0 1.061 2230356 0 1418 122 3 0.0413 0.1168 661 0 1.054 2229466 0 1429 135 5 0.0394 0.1056 662 0 1.047 2229511 0 1418 140 4 0.0401 0.1218 663 0 1.054 2229565 0 1411 132 2 0.0396 0.1168 664 0 1.056 2229291 0 1379 140 3 0.0363 0.1220 665 0 1.058 2228785 0 1357 151 8 0.0404 0.1047 666 0 1.060 2229200 0 1361 147 3 0.0383 0.1134 667 0 1.056 2230298 0 1403 121 3 0.0399 0.1059 668 0 1.062 2229930 0 1417 127 3 0.0403 0.1198 669 0 1.061 2230067 0 1443 118 3 0.0413 0.1205 670 0 1.053 2229294 0 1460 137 6 0.0448 0.1171 671 0 1.055 2229638 0 1455 133 14 0.0417 0.0814 672 0 1.049 2229576 0 1456 132 6 0.0390 0.1050 673 0 1.061 2229572 0 1449 128 3 0.0418 0.1211 674 0 1.053 2229624 0 1447 129 2 0.0421 0.1239 675 0 1.058 2229618 0 1448 129 4 0.0409 0.1093 676 0 1.046 2230002 0 1448 122 4 0.0393 0.1170 677 0 1.047 2229648 0 1454 129 4 0.0380 0.1155 678 0 1.051 2229685 0 1457 131 3 0.0444 0.1153 679 0 1.043 2229737 0 1440 136 3 0.0414 0.1311 680 0 1.051 2230179 0 1424 127 4 0.0414 0.1225 681 0 1.050 2230295 0 1397 121 2 0.0383 0.1227 682 0 1.054 2230689 0 1377 110 3 0.0372 0.1264 683 0 1.051 2230916 0 1402 109 1 0.0420 0.1302 684 0 1.053 2230777 0 1424 115 1 0.0391 0.1310 685 0 1.049 2230088 0 1419 128 7 0.0394 0.1108 686 0 1.046 2230735 0 1433 119 8 0.0386 0.1155 687 0 1.051 2230604 0 1429 122 6 0.0425 0.1089 688 0 1.055 2230867 0 1435 113 8 0.0416 0.1059 689 0 1.048 2230582 0 1423 119 1 0.0416 0.1412 690 0 1.045 2231008 0 1440 108 2 0.0426 0.1401 691 0 1.052 2231405 0 1422 104 2 0.0404 0.1390 692 0 1.039 2230676 0 1403 117 5 0.0396 0.1223 693 0 1.048 2230471 0 1409 113 7 0.0394 0.1008 694 0 1.050 2230250 0 1371 122 4 0.0427 0.1160 695 0 1.040 2230067 0 1361 125 6 0.0427 0.1080 696 0 1.041 2230531 0 1370 117 6 0.0407 0.1156 697 0 1.045 2230258 0 1373 123 9 0.0393 0.1058 698 0 1.038 2230043 0 1367 125 8 0.0394 0.0947 699 0 1.031 2229752 0 1379 132 11 0.0395 0.0926 700 0 1.033 2229844 0 1413 134 8 0.0402 0.1066 1522 OUT OF 1570 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.049 96.739 57.950 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012041 0.010337 0.017256 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.757 11.146 49.486 COORDINATES OF UNIT CELL B-AXIS -42.438 77.755 38.879 COORDINATES OF UNIT CELL C-AXIS -24.629 -33.589 40.292 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.038 0.021 -0.053 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1522 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 428 103 172 158 105 106 179 164 103 SIGMAB (degree) 0.041 0.043 0.041 0.043 0.044 0.041 0.040 0.042 0.044 SIGMAR (degree) 0.060 0.059 0.049 0.055 0.063 0.062 0.055 0.059 0.064 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1522 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 -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 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 4 2 0 0 0 0 0 1 1 2 1 1 0 0 0 0 1 3 4 3 1 0 0 0 1 2 7 12 7 1 0 0 0 0 1 1 2 1 1 0 0 0 0 1 3 5 4 1 0 0 0 0 2 9 18 11 2 0 0 0 0 1 2 2 1 1 0 0 0 0 1 2 4 2 1 0 -1 0 0 1 5 11 6 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 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 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 -1 0 0 0 0 0 0 0 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 1 4 6 3 1 0 -1 0 0 1 5 7 4 1 0 0 0 0 1 4 6 3 1 0 0 0 1 3 17 31 16 2 0 0 0 1 4 29 54 24 3 0 0 0 1 4 24 39 17 2 0 0 0 0 4 29 58 31 3 0 0 1 1 6 53100 49 4 0 0 0 1 6 40 68 32 3 0 -1 0 0 2 14 30 15 2 0 0 0 0 3 22 46 21 2 0 0 0 0 3 16 30 14 1 0 0 0 0 1 3 5 2 0 0 0 0 0 1 4 6 3 0 0 0 0 0 1 3 5 2 0 0 0 0 0 0 1 1 0 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 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 -1 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 1 3 3 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 3 11 15 7 1 0 0 0 0 2 5 5 2 0 0 0 0 0 1 3 2 1 0 0 0 0 1 4 16 23 11 2 0 0 0 0 2 7 7 3 1 0 0 0 1 1 3 3 1 1 0 0 0 0 2 7 11 6 1 0 0 0 0 1 4 5 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 1 2 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 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 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10819 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 1.034 2229618 0 1426 128 6 0.0416 0.1082 702 0 1.038 2229774 0 1433 132 7 0.0411 0.1094 703 0 1.038 2230017 0 1488 124 8 0.0422 0.1002 704 0 1.038 2229605 0 1463 138 13 0.0423 0.0929 705 0 1.033 2229767 0 1458 136 12 0.0424 0.0905 706 0 1.038 2230458 0 1436 127 6 0.0410 0.1216 707 0 1.035 2230752 0 1444 108 8 0.0409 0.0957 708 0 1.040 2230779 0 1445 111 8 0.0390 0.0991 709 0 1.037 2230309 0 1435 117 6 0.0396 0.1157 710 0 1.034 2229701 0 1440 134 5 0.0376 0.1332 711 0 1.032 2230361 0 1410 114 7 0.0415 0.0980 712 0 1.039 2230432 0 1412 112 5 0.0395 0.0977 713 0 1.035 2230542 0 1401 110 8 0.0412 0.0920 714 0 1.027 2231119 0 1428 98 2 0.0398 0.1202 715 0 1.037 2231633 0 1430 94 5 0.0401 0.1120 716 0 1.030 2231786 0 1427 95 4 0.0374 0.1240 717 0 1.035 2231653 0 1443 89 5 0.0404 0.0986 718 0 1.027 2231524 0 1448 93 4 0.0420 0.1047 719 0 1.032 2231235 0 1449 98 1 0.0434 0.1256 720 0 1.041 2230726 0 1454 112 2 0.0429 0.1159 721 0 1.036 2230412 0 1442 115 6 0.0403 0.0961 722 0 1.034 2230736 0 1430 110 3 0.0413 0.1013 723 0 1.030 2231463 0 1430 96 4 0.0414 0.1155 724 0 1.027 2231566 0 1435 100 3 0.0423 0.1274 725 0 1.032 2231820 0 1419 95 3 0.0415 0.1370 726 0 1.036 2230925 0 1366 115 8 0.0414 0.1025 727 0 1.027 2230291 0 1383 128 8 0.0431 0.0881 728 0 1.025 2230981 0 1374 117 5 0.0410 0.0901 729 0 1.027 2230630 0 1412 123 3 0.0364 0.1011 730 0 1.023 2231338 0 1407 109 3 0.0413 0.1208 731 0 1.025 2230940 0 1416 115 4 0.0402 0.1317 732 0 1.028 2229847 0 1445 126 9 0.0380 0.1031 733 0 1.026 2229980 0 1448 125 9 0.0391 0.0980 734 0 1.019 2229916 0 1464 127 10 0.0397 0.0847 735 0 1.023 2229686 0 1435 125 4 0.0382 0.0919 736 0 1.021 2230110 0 1449 119 3 0.0404 0.1113 737 0 1.018 2230712 0 1434 110 2 0.0390 0.1208 738 0 1.031 2230769 0 1446 107 3 0.0410 0.1367 739 0 1.032 2230970 0 1447 104 2 0.0416 0.1148 740 0 1.020 2230967 0 1450 108 1 0.0387 0.1210 741 0 1.021 2230529 0 1424 116 2 0.0395 0.1188 742 0 1.022 2230279 0 1423 117 4 0.0397 0.1101 743 0 1.025 2229896 0 1416 121 6 0.0424 0.1073 744 0 1.021 2230164 0 1402 117 2 0.0426 0.1185 745 0 1.017 2230415 0 1363 120 5 0.0411 0.1133 746 0 1.017 2231363 0 1361 104 7 0.0376 0.0942 747 0 1.022 2231457 0 1351 102 4 0.0439 0.1136 748 0 1.028 2230745 0 1361 121 3 0.0401 0.1109 749 0 1.022 2230030 0 1354 126 8 0.0392 0.0942 750 0 1.017 2230020 0 1403 124 8 0.0383 0.1064 1460 OUT OF 1501 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.36 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.053 96.761 57.943 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012040 0.010335 0.017258 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.761 11.142 49.489 COORDINATES OF UNIT CELL B-AXIS -42.437 77.784 38.877 COORDINATES OF UNIT CELL C-AXIS -24.632 -33.576 40.290 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.031 0.024 -0.051 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1460 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 412 97 159 148 99 103 179 159 100 SIGMAB (degree) 0.042 0.045 0.042 0.043 0.044 0.041 0.041 0.043 0.045 SIGMAR (degree) 0.059 0.059 0.051 0.054 0.061 0.060 0.054 0.058 0.063 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1460 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 -1 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 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 3 2 1 0 0 0 0 1 1 2 1 0 0 0 0 0 1 3 4 2 1 0 0 0 0 2 7 11 6 1 0 0 0 0 1 2 2 1 1 0 0 0 0 1 3 5 3 1 0 0 0 0 2 10 17 10 2 0 0 0 0 1 2 2 1 0 0 -1 0 0 1 3 4 2 0 0 -1 0 0 1 6 11 6 1 0 -1 0 0 1 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 3 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 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 -1 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 1 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 4 6 3 1 0 0 0 0 2 5 8 4 1 0 0 0 0 2 5 7 3 1 0 0 0 1 3 17 32 15 2 0 0 0 1 5 32 57 25 3 0 0 0 1 5 26 41 17 2 0 0 0 1 4 30 57 30 3 0 0 0 1 7 56100 49 5 0 0 0 1 7 43 67 31 4 0 0 0 0 2 15 31 15 2 0 -1 0 0 4 24 48 23 2 0 0 0 1 3 18 32 15 2 0 0 0 0 1 3 5 2 0 0 0 0 0 1 4 6 3 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 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 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 3 4 2 1 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 1 1 0 0 0 0 1 3 12 16 6 1 0 0 0 1 2 6 6 2 0 0 0 0 1 2 3 3 1 0 0 0 0 1 4 17 23 10 1 0 0 0 1 3 7 7 3 1 0 0 0 0 2 3 3 1 0 0 0 0 0 3 8 12 6 1 0 0 0 0 1 4 5 2 1 0 0 0 0 1 2 3 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 1 1 1 0 0 0 -1 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 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 10849 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 1.026 2229885 0 1415 126 6 0.0389 0.0985 752 0 1.014 2229797 0 1429 124 4 0.0404 0.1058 753 0 1.014 2229669 0 1443 122 10 0.0403 0.1006 754 0 1.017 2230232 0 1448 121 8 0.0405 0.1139 755 0 1.012 2230652 0 1467 115 6 0.0399 0.1135 756 0 1.016 2230593 0 1505 111 7 0.0420 0.1096 757 0 1.012 2230478 0 1489 116 7 0.0384 0.1025 758 0 1.017 2230828 0 1520 103 5 0.0430 0.1069 759 0 1.020 2230867 0 1513 101 5 0.0387 0.1106 760 0 1.018 2230906 0 1493 111 7 0.0412 0.1077 761 0 1.012 2230294 0 1445 114 9 0.0420 0.1011 762 0 1.010 2229971 0 1428 122 6 0.0429 0.1066 763 0 1.011 2229985 0 1401 118 6 0.0395 0.1024 764 0 1.012 2229819 0 1395 120 8 0.0385 0.1115 765 0 1.028 2229654 0 1395 128 11 0.0417 0.1063 766 0 1.008 2229726 0 1407 121 4 0.0393 0.1141 767 0 1.008 2229685 0 1425 128 5 0.0422 0.1129 768 0 1.012 2230304 0 1434 111 5 0.0379 0.0977 769 0 1.011 2229455 0 1427 124 5 0.0436 0.1065 770 0 1.013 2229707 0 1426 125 9 0.0422 0.0995 771 0 1.006 2229841 0 1418 122 7 0.0420 0.1063 772 0 1.003 2229781 0 1432 127 5 0.0425 0.1277 773 0 1.010 2229786 0 1435 127 3 0.0415 0.1369 774 0 1.007 2229812 0 1463 128 13 0.0434 0.0986 775 0 1.011 2229918 0 1473 121 7 0.0423 0.0942 776 0 1.010 2230506 0 1466 116 8 0.0406 0.1008 777 0 1.000 2230721 0 1477 111 2 0.0406 0.1165 778 0 1.003 2230916 0 1438 108 4 0.0419 0.1106 779 0 1.011 2230826 0 1447 107 5 0.0431 0.1188 780 0 1.005 2231234 0 1434 102 6 0.0459 0.1262 781 0 1.002 2231011 0 1420 108 8 0.0370 0.0998 782 0 1.001 2230492 0 1390 113 12 0.0395 0.0788 783 0 0.998 2230555 0 1426 109 9 0.0403 0.0856 784 0 1.004 2230379 0 1412 115 12 0.0421 0.0960 785 0 1.003 2229937 0 1401 121 8 0.0409 0.1080 786 0 0.998 2230288 0 1370 111 12 0.0436 0.0926 787 0 0.993 2230478 0 1402 110 6 0.0405 0.1054 788 0 0.997 2230750 0 1417 113 4 0.0425 0.1244 789 0 0.997 2230968 0 1409 103 3 0.0421 0.1132 790 0 0.998 2231008 0 1393 108 4 0.0398 0.1037 791 0 0.997 2230443 0 1423 116 5 0.0410 0.1083 792 0 0.997 2230240 0 1429 119 5 0.0406 0.1150 793 0 0.989 2230875 0 1428 105 6 0.0384 0.0941 794 0 1.001 2230742 0 1431 111 5 0.0393 0.1206 795 0 0.989 2230932 0 1434 105 2 0.0436 0.1369 796 0 0.989 2230798 0 1447 107 2 0.0439 0.1223 797 0 0.988 2230239 0 1457 119 3 0.0452 0.1139 798 0 0.991 2229383 0 1453 126 8 0.0414 0.0959 799 0 0.994 2229083 0 1402 129 8 0.0406 0.0956 800 0 0.988 2228872 0 1408 133 15 0.0404 0.0802 1433 OUT OF 1483 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.38 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.054 96.791 57.918 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012040 0.010332 0.017266 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.766 11.153 49.482 COORDINATES OF UNIT CELL B-AXIS -42.444 77.821 38.871 COORDINATES OF UNIT CELL C-AXIS -24.620 -33.549 40.283 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.025 0.019 -0.053 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1433 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 413 98 155 146 99 102 170 150 98 SIGMAB (degree) 0.042 0.045 0.043 0.043 0.044 0.042 0.041 0.043 0.045 SIGMAR (degree) 0.059 0.058 0.050 0.053 0.060 0.060 0.054 0.058 0.063 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1433 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 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 0 2 2 1 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 1 2 1 1 0 0 0 0 1 3 4 3 1 0 -1 0 1 2 7 11 7 1 0 0 0 0 1 1 2 1 1 0 0 0 0 1 3 5 3 1 0 -1 0 0 2 10 17 9 2 0 0 0 0 1 1 1 1 1 0 0 0 0 1 3 4 2 1 0 0 0 0 1 6 10 5 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 3 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 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 1 1 0 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 1 2 4 6 3 0 0 0 0 1 2 6 9 4 1 0 0 0 0 2 5 7 3 0 0 0 0 1 4 19 32 15 2 0 0 0 1 6 35 57 24 3 0 0 1 1 6 28 40 16 2 0 0 0 1 4 31 57 28 3 0 0 0 1 8 58100 44 4 0 0 0 1 8 44 68 28 3 0 0 0 0 2 14 30 13 2 0 0 0 1 4 24 48 21 2 0 0 0 1 4 18 32 14 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 4 6 3 1 0 0 0 0 1 4 5 3 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 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 -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 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 2 4 4 2 1 0 0 0 0 1 3 2 1 0 0 0 0 0 1 2 1 0 0 0 -1 0 1 4 13 15 6 1 0 0 0 1 3 6 5 2 0 0 0 0 0 2 3 2 1 0 0 0 1 1 5 17 22 9 1 0 0 0 1 3 6 6 3 1 0 0 0 0 2 3 2 1 0 0 0 0 1 3 8 12 5 1 0 0 0 0 2 4 4 2 1 0 0 0 0 1 2 2 1 1 0 0 0 0 1 2 3 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 10848 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 0.984 2229976 0 1409 115 11 0.0413 0.0871 802 0 0.991 2230624 0 1412 109 3 0.0412 0.1334 803 0 0.989 2230858 0 1382 107 4 0.0422 0.1209 804 0 0.995 2230645 0 1388 113 6 0.0413 0.1068 805 0 0.985 2230833 0 1397 108 7 0.0451 0.1019 806 0 0.984 2230850 0 1406 112 5 0.0422 0.1196 807 0 0.985 2229761 0 1401 128 6 0.0407 0.1158 808 0 0.980 2230074 0 1420 122 4 0.0395 0.1115 809 0 0.990 2230463 0 1432 116 5 0.0403 0.1150 810 0 0.985 2230740 0 1458 109 6 0.0415 0.1095 811 0 0.981 2230935 0 1477 111 6 0.0442 0.1082 812 0 0.981 2231006 0 1465 105 4 0.0399 0.1051 813 0 0.984 2231151 0 1491 105 6 0.0429 0.1068 814 0 0.983 2230302 0 1505 109 2 0.0437 0.0965 815 0 0.991 2230343 0 1493 107 6 0.0399 0.0989 816 0 0.978 2230142 0 1445 107 3 0.0411 0.1086 817 0 0.978 2230586 0 1440 106 6 0.0413 0.1082 818 0 0.978 2231023 0 1399 101 2 0.0414 0.1206 819 0 0.979 2230160 0 1378 117 2 0.0435 0.1392 820 0 0.975 2230859 0 1345 108 1 0.0446 0.1325 821 0 0.977 2230664 0 1343 108 4 0.0436 0.1190 822 0 0.977 2230856 0 1348 106 2 0.0403 0.1146 823 0 0.975 2230597 0 1335 114 2 0.0397 0.1241 824 0 0.968 2230165 0 1357 118 11 0.0403 0.0996 825 0 0.978 2230209 0 1382 120 8 0.0431 0.1077 826 0 0.971 2230508 0 1410 108 10 0.0398 0.0824 827 0 0.981 2230099 0 1418 119 12 0.0410 0.0767 828 0 0.978 2230163 0 1444 114 12 0.0406 0.0852 829 0 0.970 2230163 0 1463 110 11 0.0405 0.0959 830 0 0.968 2230380 0 1469 108 4 0.0411 0.0964 831 0 0.960 2230850 0 1467 101 3 0.0400 0.1043 832 0 0.964 2231562 0 1431 90 2 0.0416 0.1055 833 0 0.973 2231582 0 1458 92 7 0.0416 0.0975 834 0 0.957 2231615 0 1471 92 4 0.0434 0.1007 835 0 0.969 2231334 0 1468 93 6 0.0437 0.1104 836 0 0.964 2230636 0 1470 108 5 0.0449 0.0978 837 0 0.965 2230106 0 1434 109 10 0.0407 0.0942 838 0 0.959 2230145 0 1426 115 10 0.0424 0.0828 839 0 0.962 2230268 0 1422 111 9 0.0391 0.0837 840 0 0.965 2230315 0 1403 105 7 0.0428 0.1036 841 0 0.960 2230663 0 1403 109 15 0.0422 0.0874 842 0 0.961 2230608 0 1382 100 7 0.0419 0.1117 843 0 0.959 2230510 0 1357 103 7 0.0401 0.0884 844 0 0.959 2231123 0 1373 96 5 0.0420 0.0847 845 0 0.965 2231188 0 1377 93 3 0.0374 0.1017 846 0 0.961 2231035 0 1368 101 8 0.0408 0.0857 847 0 0.956 2231126 0 1369 107 6 0.0399 0.1073 848 0 0.960 2230604 0 1374 114 8 0.0385 0.0867 849 0 0.956 2230408 0 1409 119 7 0.0395 0.0952 850 0 0.958 2230744 0 1393 104 6 0.0389 0.0996 1413 OUT OF 1470 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.066 96.814 57.902 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012039 0.010329 0.017270 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.812 11.126 49.446 COORDINATES OF UNIT CELL B-AXIS -42.384 77.873 38.890 COORDINATES OF UNIT CELL C-AXIS -24.608 -33.517 40.295 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.007 0.005 -0.014 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1413 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 405 95 156 148 105 103 163 145 92 SIGMAB (degree) 0.043 0.045 0.043 0.044 0.045 0.043 0.041 0.043 0.045 SIGMAR (degree) 0.058 0.056 0.049 0.053 0.060 0.060 0.054 0.057 0.061 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1413 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 1 0 0 -1 0 0 0 0 1 1 1 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 1 0 -1 0 0 1 3 4 2 1 0 0 0 0 0 1 1 1 0 0 0 0 1 1 2 4 3 1 0 0 0 1 2 7 12 7 2 0 0 0 0 1 1 1 1 1 0 0 0 1 1 3 5 3 1 0 -1 0 0 2 10 18 10 2 0 0 0 0 1 1 2 1 1 0 -1 0 0 1 2 4 2 1 0 0 0 0 1 5 11 6 1 0 0 0 0 1 1 1 1 0 0 0 1 0 0 1 2 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 0 1 1 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 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 1 0 0 0 -1 0 1 1 1 1 0 0 0 0 0 2 4 7 3 1 0 -1 0 0 2 6 9 4 1 0 0 0 0 2 6 7 3 1 0 0 0 1 4 19 35 17 3 0 -1 0 1 6 35 57 26 3 0 -1 0 1 6 27 39 16 2 0 -1 0 1 5 33 60 30 4 0 -1 0 1 8 59100 46 5 0 -1 0 1 8 43 65 27 3 0 0 0 0 2 15 33 16 2 0 0 0 1 4 24 50 23 3 0 0 0 1 4 18 33 14 2 0 0 0 0 1 3 5 3 1 0 0 0 0 1 4 7 4 1 0 0 -1 0 1 3 5 3 1 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 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 0 0 0 0 0 0 0 0 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 2 4 4 2 0 0 0 0 0 1 2 2 1 0 0 0 -1 0 1 2 2 0 0 0 0 0 1 4 13 14 6 1 0 0 0 1 3 5 5 2 0 0 0 0 0 2 3 2 1 0 0 0 0 1 5 17 21 9 1 0 0 0 1 3 6 6 2 1 0 0 0 1 2 3 2 1 0 0 0 0 0 2 8 12 6 1 0 0 0 0 2 3 4 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 2 3 2 1 0 0 0 0 1 1 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 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 0 0 0 0 0 0 0 0 0 1 0 0 0 0 10785 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 0.945 2230573 0 1427 110 5 0.0418 0.0970 852 0 0.957 2231201 0 1431 104 4 0.0417 0.0992 853 0 0.951 2231055 0 1415 105 5 0.0405 0.0930 854 0 0.948 2230652 0 1420 112 8 0.0409 0.1096 855 0 0.956 2231450 0 1421 103 3 0.0442 0.1261 856 0 0.956 2231123 0 1466 98 3 0.0401 0.1108 857 0 0.951 2230780 0 1438 99 7 0.0436 0.0816 858 0 0.949 2231299 0 1473 87 3 0.0427 0.1064 859 0 0.952 2231306 0 1495 95 3 0.0408 0.1037 860 0 0.954 2231032 0 1507 99 3 0.0429 0.0988 861 0 0.949 2231365 0 1482 96 9 0.0453 0.0774 862 0 0.945 2231803 0 1488 88 1 0.0431 0.0921 863 0 0.952 2232055 0 1466 79 4 0.0450 0.0906 864 0 0.948 2231282 0 1405 93 7 0.0425 0.0769 865 0 0.946 2231176 0 1370 95 5 0.0410 0.0940 866 0 0.950 2231926 0 1358 94 5 0.0406 0.0986 867 0 0.946 2231764 0 1326 87 8 0.0419 0.0834 868 0 0.940 2231463 0 1309 89 7 0.0407 0.0841 869 0 0.942 2231518 0 1341 95 3 0.0426 0.1069 870 0 0.941 2230821 0 1386 106 2 0.0392 0.1153 871 0 0.942 2230088 0 1392 112 5 0.0420 0.0945 872 0 0.945 2230579 0 1439 105 6 0.0412 0.0972 873 0 0.939 2230821 0 1441 105 7 0.0399 0.0873 874 0 0.938 2230944 0 1459 99 5 0.0402 0.0970 875 0 0.934 2231900 0 1456 79 2 0.0429 0.1113 876 0 0.938 2231457 0 1450 98 5 0.0412 0.1001 877 0 0.941 2231041 0 1429 99 6 0.0411 0.1126 878 0 0.937 2230816 0 1427 100 4 0.0446 0.0955 879 0 0.942 2231009 0 1433 93 2 0.0427 0.0980 880 0 0.938 2231030 0 1398 102 7 0.0388 0.0826 881 0 0.943 2230299 0 1439 102 3 0.0431 0.0901 882 0 0.940 2230666 0 1455 101 0 0.0429 0.1001 883 0 0.935 2230736 0 1468 95 6 0.0419 0.0867 884 0 0.932 2230594 0 1511 106 2 0.0431 0.0998 885 0 0.939 2230548 0 1515 111 2 0.0442 0.1099 886 0 0.928 2230590 0 1509 104 2 0.0424 0.1037 887 0 0.938 2229666 0 1500 120 8 0.0424 0.0870 888 0 0.932 2229654 0 1449 113 5 0.0440 0.0989 889 0 0.931 2229630 0 1442 108 6 0.0411 0.1069 890 0 0.938 2230442 0 1392 96 4 0.0422 0.1092 891 0 0.926 2230463 0 1375 95 6 0.0439 0.1144 892 0 0.930 2230666 0 1329 99 8 0.0431 0.1113 893 0 0.935 2230657 0 1319 94 7 0.0397 0.0769 894 0 0.931 2231282 0 1329 86 2 0.0421 0.1077 895 0 0.930 2231514 0 1340 81 7 0.0385 0.1090 896 0 0.930 2231651 0 1366 81 9 0.0379 0.0916 897 0 0.934 2231967 0 1346 81 8 0.0388 0.1004 898 0 0.925 2231423 0 1360 84 9 0.0378 0.0911 899 0 0.929 2231522 0 1377 77 5 0.0382 0.0915 900 0 0.931 2231428 0 1390 87 5 0.0437 0.1029 1341 OUT OF 1399 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.058 96.813 57.894 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012040 0.010329 0.017273 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.837 11.101 49.405 COORDINATES OF UNIT CELL B-AXIS -42.313 77.915 38.880 COORDINATES OF UNIT CELL C-AXIS -24.607 -33.480 40.315 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.026 -0.009 0.018 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1341 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 391 89 142 143 101 92 145 134 89 SIGMAB (degree) 0.043 0.045 0.043 0.044 0.045 0.043 0.041 0.043 0.046 SIGMAR (degree) 0.057 0.056 0.050 0.053 0.059 0.059 0.054 0.056 0.060 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1341 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 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 4 2 0 0 -1 0 0 0 1 1 1 1 0 0 0 0 1 2 3 2 1 0 0 0 1 2 7 12 6 1 0 0 0 0 1 1 1 1 1 0 0 0 0 1 3 4 3 1 0 0 0 0 2 10 18 10 2 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 4 2 0 0 0 0 0 1 6 10 5 1 0 0 1 0 1 1 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 3 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 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 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 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 2 5 7 3 1 0 -1 0 0 2 7 9 4 1 0 0 0 0 2 6 7 3 0 0 -1 0 1 4 20 35 16 2 0 -1 0 1 7 36 58 23 3 0 -1 0 1 6 28 38 14 2 0 0 0 1 5 33 60 29 3 0 0 0 1 9 59100 42 5 0 0 0 1 8 44 64 25 3 0 0 0 1 3 16 31 15 2 0 0 0 1 4 25 48 22 3 0 0 0 1 4 19 31 13 2 0 0 0 0 1 3 5 3 1 0 0 0 0 1 4 7 3 0 0 0 0 0 1 4 5 3 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 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 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 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 2 4 4 2 0 0 0 0 0 1 3 2 1 0 0 0 0 0 1 1 1 1 0 0 -1 0 1 4 13 13 5 1 0 0 0 1 3 5 4 2 1 0 0 0 1 2 2 2 1 0 0 0 0 1 5 17 20 7 1 0 0 0 1 3 6 5 2 1 0 0 0 0 1 2 2 1 0 0 0 0 0 3 8 11 5 1 0 -1 0 1 2 4 4 2 1 0 0 0 1 1 2 2 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 2 2 1 0 0 -1 0 0 0 1 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 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 10825 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 0.931 2230942 0 1409 99 5 0.0393 0.0898 902 0 0.932 2231427 0 1396 94 4 0.0431 0.1046 903 0 0.928 2230789 0 1416 92 5 0.0431 0.1077 904 0 0.931 2231005 0 1398 95 6 0.0447 0.1121 905 0 0.924 2231510 0 1423 84 2 0.0468 0.1048 906 0 0.927 2230784 0 1398 95 5 0.0435 0.1016 907 0 0.927 2230537 0 1417 103 7 0.0416 0.0937 908 0 0.923 2229818 0 1432 112 4 0.0402 0.1039 909 0 0.927 2230124 0 1435 103 5 0.0417 0.0993 910 0 0.926 2230718 0 1462 98 9 0.0406 0.0751 911 0 0.924 2230246 0 1483 102 3 0.0403 0.1079 912 0 0.923 2230152 0 1465 110 6 0.0394 0.0916 913 0 0.932 2230392 0 1509 108 3 0.0411 0.0884 914 0 0.923 2230258 0 1483 109 3 0.0405 0.1094 915 0 0.925 2230910 0 1461 98 4 0.0393 0.1104 916 0 0.927 2231344 0 1450 93 6 0.0416 0.0854 917 0 0.920 2230948 0 1440 96 6 0.0428 0.0892 918 0 0.926 2230778 0 1418 96 7 0.0441 0.0903 919 0 0.929 2230144 0 1411 111 11 0.0403 0.0832 920 0 0.923 2229776 0 1400 117 10 0.0422 0.0901 921 0 0.920 2230368 0 1422 107 4 0.0406 0.1150 922 0 0.925 2230457 0 1414 106 8 0.0458 0.0913 923 0 0.927 2230888 0 1403 101 8 0.0407 0.0856 924 0 0.921 2230467 0 1377 101 3 0.0422 0.1072 925 0 0.921 2230285 0 1360 109 6 0.0415 0.0958 926 0 0.927 2230405 0 1367 97 4 0.0420 0.1083 927 0 0.924 2230800 0 1367 96 1 0.0428 0.1456 928 0 0.919 2230893 0 1374 97 4 0.0439 0.0974 929 0 0.919 2230450 0 1380 105 5 0.0454 0.0874 930 0 0.916 2230195 0 1390 112 6 0.0432 0.1050 931 0 0.919 2229728 0 1415 116 8 0.0429 0.0958 932 0 0.918 2231064 0 1419 98 7 0.0417 0.1028 933 0 0.919 2231042 0 1418 95 4 0.0430 0.0913 934 0 0.922 2230757 0 1407 98 2 0.0406 0.0966 935 0 0.915 2230547 0 1420 93 6 0.0428 0.0875 936 0 0.920 2230279 0 1409 90 5 0.0374 0.0943 937 0 0.920 2230443 0 1417 89 5 0.0424 0.1008 938 0 0.915 2230598 0 1433 91 2 0.0416 0.1086 939 0 0.910 2230853 0 1439 91 2 0.0391 0.0997 940 0 0.918 2231530 0 1426 76 2 0.0402 0.0973 941 0 0.913 2231155 0 1424 86 5 0.0389 0.0923 942 0 0.913 2231431 0 1424 88 5 0.0440 0.0964 943 0 0.915 2231493 0 1444 89 5 0.0438 0.1165 944 0 0.918 2231128 0 1435 87 4 0.0401 0.1031 945 0 0.917 2230898 0 1403 84 3 0.0396 0.0967 946 0 0.915 2231339 0 1444 77 2 0.0417 0.0978 947 0 0.917 2230934 0 1445 81 1 0.0437 0.1156 948 0 0.914 2230626 0 1442 89 5 0.0440 0.1180 949 0 0.915 2230395 0 1460 85 3 0.0446 0.0890 950 0 0.912 2230094 0 1463 99 4 0.0447 0.1044 1343 OUT OF 1399 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.42 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.066 96.815 57.894 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012039 0.010329 0.017273 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.843 11.091 49.413 COORDINATES OF UNIT CELL B-AXIS -42.288 77.944 38.854 COORDINATES OF UNIT CELL C-AXIS -24.624 -33.459 40.322 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.051 -0.002 0.020 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1343 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 88 149 145 96 92 148 134 89 SIGMAB (degree) 0.043 0.045 0.043 0.043 0.045 0.042 0.041 0.043 0.045 SIGMAR (degree) 0.056 0.055 0.050 0.052 0.057 0.058 0.053 0.056 0.058 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1343 STRONG REFLECTIONS ***** 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 1 0 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 1 2 3 2 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 2 7 11 6 1 0 -1 0 0 1 1 2 1 0 0 0 0 0 1 3 4 3 1 0 0 0 0 2 10 17 10 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 5 10 6 1 0 -1 0 0 0 1 1 1 0 0 -1 0 0 1 1 1 1 0 0 -1 0 0 1 2 3 2 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 0 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 -1 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 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 5 7 3 1 0 0 0 0 2 7 10 4 1 0 -1 0 0 2 6 7 3 1 0 0 0 1 4 22 37 17 2 0 0 0 1 7 38 61 24 3 0 0 0 1 7 28 39 13 1 0 0 0 1 5 33 61 30 3 0 0 0 1 8 59100 45 4 0 0 0 1 8 43 63 25 2 0 0 0 0 3 15 31 16 2 0 0 -1 0 4 24 47 22 2 0 -1 0 0 4 18 31 14 2 0 -1 0 0 1 3 5 3 0 0 0 0 0 1 4 6 3 0 0 0 0 0 1 3 5 3 1 0 0 0 0 0 1 1 0 0 0 0 -1 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 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 -1 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 2 4 4 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 4 12 13 4 0 0 -1 0 1 2 5 4 1 0 0 0 0 1 1 2 1 0 0 0 0 0 1 5 16 19 7 1 0 0 0 1 2 5 4 2 0 0 -1 0 0 1 2 2 1 0 0 0 0 0 3 8 11 5 1 0 0 0 0 1 3 3 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 2 3 2 1 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 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 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 10868 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 0.916 2230310 0 1443 101 11 0.0441 0.0594 952 0 0.917 2230551 0 1452 96 5 0.0433 0.0888 953 0 0.916 2230443 0 1444 95 3 0.0391 0.0793 954 0 0.921 2230632 0 1419 101 4 0.0399 0.0808 955 0 0.911 2230168 0 1407 107 2 0.0398 0.0806 956 0 0.914 2230002 0 1439 107 3 0.0390 0.0824 957 0 0.910 2230400 0 1427 105 6 0.0444 0.0707 958 0 0.909 2231007 0 1407 92 4 0.0430 0.0886 959 0 0.914 2230957 0 1413 88 6 0.0391 0.0823 960 0 0.912 2231137 0 1367 84 2 0.0415 0.0880 961 0 0.921 2230785 0 1371 90 4 0.0413 0.0814 962 0 0.920 2231122 0 1356 97 3 0.0415 0.1025 963 0 0.912 2230535 0 1364 106 5 0.0391 0.0921 964 0 0.913 2229931 0 1365 103 9 0.0378 0.0684 965 0 0.917 2230245 0 1398 95 7 0.0447 0.0813 966 0 0.914 2230775 0 1430 90 7 0.0450 0.0772 967 0 0.914 2230206 0 1385 103 5 0.0419 0.0926 968 0 0.918 2230312 0 1355 94 3 0.0418 0.0980 969 0 0.914 2230579 0 1363 85 4 0.0460 0.1012 970 0 0.911 2231268 0 1401 73 4 0.0409 0.0733 971 0 0.919 2230424 0 1421 82 2 0.0412 0.0885 972 0 0.914 2230700 0 1407 83 6 0.0415 0.0764 973 0 0.920 2230880 0 1413 85 7 0.0430 0.0700 974 0 0.922 2231166 0 1426 84 6 0.0412 0.0999 975 0 0.917 2230997 0 1419 91 7 0.0407 0.0788 976 0 0.923 2231013 0 1401 90 6 0.0428 0.0854 977 0 0.913 2231525 0 1390 80 5 0.0415 0.0845 978 0 0.925 2231677 0 1388 66 5 0.0400 0.0710 979 0 0.918 2230774 0 1396 80 5 0.0404 0.0735 980 0 0.922 2230355 0 1381 88 0 0.0415 0.1107 981 0 0.919 2229798 0 1409 93 8 0.0406 0.0890 982 0 0.925 2229728 0 1398 86 7 0.0421 0.0738 983 0 0.919 2229820 0 1427 89 8 0.0405 0.0711 984 0 0.926 2230450 0 1448 87 2 0.0415 0.1027 985 0 0.919 2230847 0 1431 86 3 0.0423 0.0964 986 0 0.928 2230558 0 1420 89 9 0.0379 0.0969 987 0 0.917 2230268 0 1431 91 9 0.0419 0.0940 988 0 0.921 2230142 0 1426 95 9 0.0447 0.0822 989 0 0.919 2230462 0 1424 82 8 0.0428 0.0771 990 0 0.921 2230149 0 1431 89 5 0.0467 0.0940 991 0 0.924 2229922 0 1424 82 6 0.0463 0.0915 992 0 0.927 2229626 0 1414 95 11 0.0471 0.0862 993 0 0.924 2230191 0 1406 91 11 0.0396 0.0818 994 0 0.922 2230314 0 1429 88 14 0.0455 0.0731 995 0 0.933 2230519 0 1438 82 7 0.0421 0.0888 996 0 0.919 2230181 0 1417 88 6 0.0375 0.1032 997 0 0.932 2230030 0 1400 86 13 0.0431 0.0760 998 0 0.928 2230068 0 1394 88 7 0.0439 0.0746 999 0 0.933 2230184 0 1412 92 9 0.0413 0.0746 1000 0 0.921 2230017 0 1420 92 7 0.0397 0.1002 1338 OUT OF 1404 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.42 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.057 96.815 57.888 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012040 0.010329 0.017275 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.822 11.115 49.420 COORDINATES OF UNIT CELL B-AXIS -42.315 77.941 38.830 COORDINATES OF UNIT CELL C-AXIS -24.622 -33.454 40.318 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.052 -0.002 -0.001 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1338 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 393 90 153 149 93 83 140 137 92 SIGMAB (degree) 0.043 0.046 0.043 0.043 0.044 0.043 0.042 0.043 0.045 SIGMAR (degree) 0.055 0.054 0.048 0.050 0.057 0.057 0.053 0.055 0.057 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1338 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 -1 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 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 3 2 1 0 -1 0 0 1 1 1 1 0 0 0 0 0 1 2 3 2 1 0 0 0 0 2 7 11 6 1 0 -1 0 0 1 1 1 1 0 0 -1 1 0 1 3 4 2 1 0 -1 0 1 2 9 17 9 1 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 3 2 1 0 -1 0 0 1 6 10 5 1 0 -1 1 0 0 0 1 0 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 1 2 3 2 0 0 -1 0 0 0 0 0 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 0 0 0 0 0 0 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 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 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 5 7 4 1 -1 -1 0 1 3 8 10 4 1 -1 0 0 1 3 6 7 3 0 0 0 0 1 4 23 39 17 2 0 0 0 1 7 41 63 24 3 0 0 0 1 7 30 39 13 2 0 0 0 1 6 35 62 30 4 0 0 0 1 10 61100 43 4 0 0 0 1 9 44 61 24 2 0 -1 0 0 3 17 32 15 2 0 0 0 0 4 27 50 22 2 0 0 0 1 4 20 32 13 1 0 0 0 0 1 3 5 3 1 0 0 0 0 1 4 6 3 1 0 0 0 0 1 3 5 3 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 0 0 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 0 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 2 4 3 1 0 0 -1 0 1 1 2 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 4 12 12 4 1 0 0 0 1 2 4 3 1 0 0 0 0 0 1 2 1 1 0 0 0 0 1 5 16 18 7 1 0 0 0 1 2 5 4 2 0 0 0 0 0 1 2 1 1 0 0 0 0 0 2 8 11 4 0 0 0 0 0 1 3 3 1 0 0 0 0 0 1 2 1 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10829 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 0.926 2229722 0 1403 97 6 0.0422 0.0976 1002 0 0.930 2230124 0 1371 90 4 0.0404 0.0903 1003 0 0.932 2230234 0 1389 88 3 0.0424 0.0901 1004 0 0.922 2229517 0 1393 96 9 0.0430 0.0801 1005 0 0.926 2229348 0 1412 99 8 0.0452 0.0658 1006 0 0.939 2229955 0 1400 100 6 0.0409 0.0782 1007 0 0.937 2229303 0 1391 105 6 0.0430 0.0846 1008 0 0.929 2229725 0 1385 110 12 0.0422 0.0811 1009 0 0.932 2229660 0 1392 109 9 0.0419 0.0942 1010 0 0.944 2229752 0 1423 109 8 0.0412 0.0935 1011 0 0.939 2229610 0 1440 113 6 0.0408 0.0964 1012 0 0.935 2228476 0 1451 119 7 0.0429 0.0885 1013 0 0.931 2229245 0 1447 103 10 0.0402 0.0868 1014 0 0.943 2229464 0 1441 100 7 0.0396 0.0774 1015 0 0.936 2229090 0 1434 112 8 0.0420 0.0770 1016 0 0.939 2229131 0 1439 109 7 0.0413 0.0941 1017 0 0.944 2229458 0 1412 101 7 0.0424 0.0921 1018 0 0.937 2229445 0 1410 103 6 0.0390 0.0880 1019 0 0.942 2229684 0 1410 99 7 0.0388 0.0908 1020 0 0.940 2229453 0 1394 103 4 0.0416 0.1011 1021 0 0.954 2229778 0 1406 98 4 0.0413 0.1053 1022 0 0.947 2229965 0 1390 94 6 0.0409 0.0830 1023 0 0.936 2230155 0 1397 86 5 0.0401 0.0724 1024 0 0.942 2230078 0 1371 89 7 0.0448 0.0921 1025 0 0.951 2230125 0 1395 89 2 0.0403 0.0984 1026 0 0.948 2230232 0 1412 98 5 0.0444 0.1005 1027 0 0.949 2231074 0 1420 82 7 0.0431 0.0831 1028 0 0.955 2230748 0 1417 89 6 0.0461 0.1012 1029 0 0.944 2229887 0 1404 102 3 0.0413 0.0999 1030 0 0.951 2229983 0 1391 103 7 0.0429 0.1103 1031 0 0.952 2230199 0 1415 99 5 0.0471 0.1080 1032 0 0.954 2230225 0 1439 96 6 0.0442 0.0778 1033 0 0.952 2229862 0 1406 97 2 0.0416 0.0862 1034 0 0.955 2229933 0 1436 95 4 0.0441 0.0853 1035 0 0.948 2229958 0 1434 96 8 0.0417 0.0870 1036 0 0.952 2230332 0 1430 90 5 0.0438 0.0844 1037 0 0.958 2230215 0 1397 87 5 0.0437 0.0985 1038 0 0.955 2230024 0 1401 89 5 0.0440 0.1130 1039 0 0.958 2229307 0 1428 102 9 0.0393 0.0854 1040 0 0.954 2229511 0 1390 98 11 0.0393 0.0773 1041 0 0.960 2229957 0 1382 94 4 0.0414 0.0918 1042 0 0.960 2230723 0 1375 84 8 0.0462 0.0971 1043 0 0.962 2230337 0 1396 90 8 0.0453 0.0968 1044 0 0.960 2230244 0 1396 89 6 0.0424 0.0795 1045 0 0.957 2230452 0 1411 81 5 0.0439 0.0794 1046 0 0.953 2230122 0 1445 90 3 0.0431 0.0968 1047 0 0.959 2229216 0 1449 103 8 0.0462 0.0965 1048 0 0.955 2229612 0 1462 99 9 0.0408 0.0936 1049 0 0.963 2229937 0 1434 92 10 0.0413 0.0771 1050 0 0.957 2230653 0 1443 81 7 0.0442 0.0724 1355 OUT OF 1423 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.41 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.075 96.808 57.889 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012037 0.010330 0.017274 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.825 11.133 49.442 COORDINATES OF UNIT CELL B-AXIS -42.339 77.924 38.820 COORDINATES OF UNIT CELL C-AXIS -24.622 -33.462 40.314 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.047 0.002 -0.018 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1355 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 402 87 147 150 104 98 143 130 87 SIGMAB (degree) 0.043 0.046 0.043 0.043 0.045 0.044 0.042 0.043 0.046 SIGMAR (degree) 0.055 0.054 0.049 0.052 0.057 0.058 0.053 0.054 0.056 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1355 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 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 1 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 3 4 2 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 2 7 12 7 1 0 0 0 0 1 1 1 1 0 0 0 0 0 1 3 4 2 1 0 0 0 0 2 10 17 10 2 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 2 2 0 0 0 0 0 2 5 10 6 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 3 2 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 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 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 2 1 0 -1 0 0 0 0 1 2 1 0 -1 0 0 0 0 1 1 1 0 -1 0 -1 0 2 5 8 4 1 0 0 0 0 2 8 11 5 1 0 0 0 0 2 7 8 3 0 0 0 0 0 4 22 40 19 2 0 0 0 1 7 39 61 24 2 0 -1 0 1 7 29 36 13 1 0 0 0 1 5 34 62 31 4 0 0 0 1 9 61100 42 4 0 0 0 1 8 44 61 22 2 0 0 0 0 3 16 31 16 2 0 -1 0 0 4 27 49 21 2 0 0 0 1 4 20 32 13 1 0 0 0 0 1 3 5 3 1 0 0 -1 0 1 5 7 4 1 0 0 0 0 1 4 5 3 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 2 4 4 1 0 0 0 0 0 1 2 1 1 0 0 -1 0 0 1 1 1 0 0 0 0 0 1 5 12 12 4 0 0 0 0 0 2 4 3 1 0 0 0 0 0 1 2 1 1 0 0 0 0 1 5 17 18 6 1 0 0 0 1 2 5 5 2 0 0 0 0 0 1 3 2 1 0 0 0 0 1 2 8 11 4 1 0 0 0 1 1 3 3 1 0 0 0 0 0 1 2 1 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 2 1 1 0 0 0 0 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 1 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 0 10811 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 0.960 2230051 0 1427 92 9 0.0427 0.0800 1052 0 0.963 2230279 0 1414 87 7 0.0406 0.0854 1053 0 0.965 2229899 0 1416 96 9 0.0436 0.0785 1054 0 0.963 2230193 0 1446 90 8 0.0419 0.0914 1055 0 0.960 2230845 0 1426 83 9 0.0428 0.0761 1056 0 0.966 2230389 0 1455 90 7 0.0423 0.0894 1057 0 0.967 2229944 0 1460 98 6 0.0388 0.0853 1058 0 0.962 2230690 0 1441 89 8 0.0413 0.0869 1059 0 0.970 2230650 0 1424 91 11 0.0447 0.0781 1060 0 0.971 2230645 0 1431 92 7 0.0393 0.1004 1061 0 0.972 2230759 0 1433 93 10 0.0420 0.0687 1062 0 0.971 2230434 0 1419 97 12 0.0413 0.0812 1063 0 0.973 2230320 0 1419 93 5 0.0422 0.0843 1064 0 0.967 2230823 0 1406 91 1 0.0409 0.0817 1065 0 0.973 2231080 0 1421 87 5 0.0422 0.0828 1066 0 0.968 2230545 0 1436 89 8 0.0435 0.0993 1067 0 0.968 2230998 0 1437 84 7 0.0393 0.0891 1068 0 0.977 2230400 0 1449 91 5 0.0427 0.0875 1069 0 0.966 2231142 0 1476 77 4 0.0440 0.0945 1070 0 0.975 2230418 0 1448 90 9 0.0416 0.0750 1071 0 0.972 2230314 0 1427 89 8 0.0432 0.0754 1072 0 0.973 2230278 0 1416 90 4 0.0398 0.0834 1073 0 0.982 2230069 0 1443 96 5 0.0379 0.0914 1074 0 0.969 2229880 0 1432 101 6 0.0403 0.0896 1075 0 0.975 2230364 0 1428 94 5 0.0410 0.0946 1076 0 0.970 2230592 0 1417 97 7 0.0390 0.0930 1077 0 0.979 2230682 0 1446 88 9 0.0391 0.0909 1078 0 0.975 2229127 0 1444 112 7 0.0439 0.0871 1079 0 0.969 2229940 0 1464 97 9 0.0409 0.0862 1080 0 0.974 2230674 0 1469 92 8 0.0450 0.0897 1081 0 0.988 2230444 0 1453 89 9 0.0425 0.0702 1082 0 0.975 2230109 0 1447 88 7 0.0397 0.0681 1083 0 0.970 2230127 0 1440 92 6 0.0398 0.0850 1084 0 0.977 2230132 0 1430 90 5 0.0360 0.0862 1085 0 0.976 2230412 0 1402 85 2 0.0384 0.0865 1086 0 0.979 2230502 0 1419 85 5 0.0428 0.0737 1087 0 0.979 2230473 0 1430 85 7 0.0431 0.0812 1088 0 0.980 2230738 0 1419 92 8 0.0462 0.0864 1089 0 0.976 2230120 0 1427 102 8 0.0386 0.0849 1090 0 0.978 2230330 0 1442 101 5 0.0414 0.0901 1091 0 0.973 2230930 0 1453 89 10 0.0386 0.0790 1092 0 0.976 2230405 0 1449 103 10 0.0444 0.0896 1093 0 0.971 2230357 0 1445 101 9 0.0392 0.0895 1094 0 0.969 2229967 0 1436 108 8 0.0404 0.0860 1095 0 0.974 2230127 0 1428 96 8 0.0414 0.0784 1096 0 0.969 2230198 0 1397 90 4 0.0405 0.0940 1097 0 0.974 2231158 0 1400 82 5 0.0418 0.1038 1098 0 0.978 2231043 0 1374 79 2 0.0412 0.1140 1099 0 0.975 2231518 0 1350 77 1 0.0424 0.1159 1100 0 0.975 2230818 0 1367 92 10 0.0421 0.0853 1322 OUT OF 1390 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.084 96.810 57.882 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012036 0.010330 0.017276 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.816 11.128 49.470 COORDINATES OF UNIT CELL B-AXIS -42.355 77.916 38.823 COORDINATES OF UNIT CELL C-AXIS -24.629 -33.467 40.296 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.038 0.019 -0.026 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1322 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 80 139 149 100 94 146 132 90 SIGMAB (degree) 0.043 0.045 0.043 0.043 0.045 0.044 0.042 0.044 0.046 SIGMAR (degree) 0.055 0.055 0.049 0.052 0.058 0.058 0.052 0.054 0.056 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1322 STRONG REFLECTIONS ***** 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 1 1 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 1 1 1 0 0 0 0 0 1 3 3 2 1 0 0 0 0 0 1 1 1 1 0 0 0 0 1 2 3 2 1 0 0 0 0 2 7 12 7 1 0 -1 0 0 1 1 1 1 0 0 0 0 0 1 3 4 2 1 0 0 0 0 2 10 17 10 2 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 2 2 0 0 -1 0 0 1 5 9 6 1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 3 2 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 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 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 1 1 1 0 0 0 0 0 1 1 2 1 0 -1 0 -1 0 1 1 1 1 0 -1 0 0 0 1 5 8 4 1 0 0 0 1 2 8 11 5 1 0 0 0 1 3 7 7 3 0 0 0 0 1 4 23 40 19 2 0 -1 0 1 7 38 61 23 2 0 -1 0 1 7 27 36 12 1 0 0 0 1 5 34 64 31 4 0 -1 0 1 9 59100 41 4 0 0 0 1 8 42 61 21 2 0 0 0 0 3 16 31 16 2 0 0 0 1 4 26 48 21 2 0 0 0 1 3 19 30 12 1 0 0 0 0 1 3 5 3 1 0 0 0 0 1 4 7 4 1 0 0 0 0 1 3 5 3 1 0 0 0 0 0 1 1 1 0 0 0 -1 0 0 1 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 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 1 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 2 3 3 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 1 1 0 0 0 0 1 4 11 11 4 0 0 0 0 0 2 4 3 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 4 16 18 6 1 0 -1 0 0 2 5 4 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 2 8 10 4 1 0 0 0 0 1 3 3 1 0 0 0 0 0 1 2 1 1 0 0 0 0 0 1 2 3 1 0 0 0 0 0 1 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 1 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 0 1 0 0 0 0 10826 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 0.977 2230879 0 1374 89 10 0.0423 0.0853 1102 0 0.982 2230782 0 1403 89 8 0.0423 0.0917 1103 0 0.977 2231488 0 1405 77 9 0.0409 0.0787 1104 0 0.976 2230863 0 1410 88 10 0.0411 0.0816 1105 0 0.979 2229546 0 1441 102 11 0.0371 0.0726 1106 0 0.972 2229589 0 1448 103 9 0.0390 0.0810 1107 0 0.979 2230035 0 1452 96 7 0.0419 0.0896 1108 0 0.973 2230723 0 1457 90 10 0.0434 0.0791 1109 0 0.970 2229808 0 1446 99 6 0.0415 0.1158 1110 0 0.971 2229386 0 1430 104 8 0.0405 0.0925 1111 0 0.977 2229261 0 1401 101 9 0.0413 0.0881 1112 0 0.972 2229893 0 1404 94 12 0.0412 0.0759 1113 0 0.970 2229652 0 1385 100 9 0.0444 0.0950 1114 0 0.980 2229892 0 1405 103 5 0.0407 0.1013 1115 0 0.976 2230273 0 1425 104 9 0.0406 0.0987 1116 0 0.971 2230135 0 1417 109 17 0.0398 0.0859 1117 0 0.974 2229985 0 1437 106 9 0.0382 0.0950 1118 0 0.965 2229749 0 1411 106 9 0.0408 0.1045 1119 0 0.975 2230100 0 1440 106 7 0.0424 0.1136 1120 0 0.981 2230770 0 1447 91 8 0.0406 0.0913 1121 0 0.976 2230866 0 1429 86 5 0.0397 0.0968 1122 0 0.969 2229837 0 1422 97 5 0.0405 0.0928 1123 0 0.971 2229920 0 1406 89 5 0.0423 0.0973 1124 0 0.967 2229924 0 1392 88 6 0.0396 0.0833 1125 0 0.966 2230003 0 1380 93 5 0.0420 0.0971 1126 0 0.973 2230215 0 1412 96 7 0.0413 0.0935 1127 0 0.968 2230374 0 1415 98 4 0.0388 0.0964 1128 0 0.980 2230197 0 1451 100 7 0.0385 0.0771 1129 0 0.970 2230691 0 1454 99 5 0.0414 0.0821 1130 0 0.974 2230297 0 1471 100 4 0.0393 0.0909 1131 0 0.967 2230104 0 1477 105 8 0.0405 0.0736 1132 0 0.976 2230561 0 1474 88 6 0.0424 0.0816 1133 0 0.965 2230075 0 1468 97 10 0.0411 0.0737 1134 0 0.966 2230730 0 1477 85 7 0.0438 0.0650 1135 0 0.972 2229769 0 1470 102 7 0.0390 0.0789 1136 0 0.965 2229769 0 1467 103 7 0.0455 0.0791 1137 0 0.971 2230219 0 1474 102 9 0.0399 0.0772 1138 0 0.965 2230419 0 1451 95 8 0.0406 0.0757 1139 0 0.971 2230427 0 1437 94 8 0.0404 0.0694 1140 0 0.967 2230526 0 1413 85 10 0.0436 0.0697 1141 0 0.967 2230915 0 1391 82 6 0.0410 0.1110 1142 0 0.964 2230183 0 1377 99 7 0.0382 0.0833 1143 0 0.973 2229700 0 1378 100 8 0.0373 0.0761 1144 0 0.965 2229491 0 1426 100 5 0.0376 0.0880 1145 0 0.969 2229855 0 1433 96 4 0.0411 0.0797 1146 0 0.968 2229227 0 1458 97 2 0.0422 0.0882 1147 0 0.958 2229700 0 1457 91 4 0.0418 0.0962 1148 0 0.971 2229320 0 1439 97 3 0.0443 0.1036 1149 0 0.974 2229566 0 1447 97 7 0.0419 0.0813 1150 0 0.972 2229565 0 1433 104 4 0.0423 0.0874 1376 OUT OF 1460 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.105 96.808 57.875 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012033 0.010330 0.017279 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.821 11.127 49.500 COORDINATES OF UNIT CELL B-AXIS -42.372 77.901 38.831 COORDINATES OF UNIT CELL C-AXIS -24.631 -33.474 40.278 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.026 0.034 -0.034 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1376 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 404 85 142 148 102 97 155 145 96 SIGMAB (degree) 0.043 0.045 0.043 0.043 0.044 0.043 0.042 0.043 0.045 SIGMAR (degree) 0.055 0.055 0.051 0.053 0.058 0.058 0.052 0.053 0.056 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1376 STRONG REFLECTIONS ***** 0 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 0 0 0 0 0 0 0 0 0 1 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 2 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 3 2 1 0 0 0 0 2 7 12 7 1 0 -1 0 0 1 1 1 1 0 0 0 -1 0 1 3 4 3 1 0 -1 0 0 2 10 18 11 2 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 2 2 1 0 -1 0 0 1 5 9 5 1 0 -1 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 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 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 -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 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 -1 0 -1 0 0 1 1 1 0 -1 0 0 0 1 5 8 4 1 0 0 0 0 2 8 11 5 1 0 0 -1 0 3 7 7 2 0 0 0 0 0 4 22 41 19 2 0 0 0 1 6 36 61 23 2 0 0 0 1 6 26 36 12 1 0 0 0 0 5 35 65 33 4 0 0 0 1 8 59100 42 4 0 0 0 1 7 41 60 21 2 0 0 0 0 2 16 32 16 2 0 -1 0 0 4 26 49 21 2 0 0 0 0 3 18 31 11 1 0 0 0 0 1 3 5 3 1 0 -1 0 0 1 4 7 4 1 0 -1 0 0 1 3 5 3 0 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 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 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 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 2 4 3 1 0 0 0 0 0 1 2 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 4 11 11 4 0 0 0 0 1 2 4 3 1 0 0 0 0 0 1 1 1 1 0 0 -1 0 1 4 15 18 6 1 0 0 1 0 2 5 5 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 2 7 10 3 1 0 0 0 0 1 3 3 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 1 1 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 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 0 0 0 10815 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 0.962 2230394 0 1445 98 2 0.0411 0.0856 1152 0 0.962 2230095 0 1419 101 4 0.0450 0.0892 1153 0 0.959 2230439 0 1431 96 4 0.0433 0.0978 1154 0 0.959 2229950 0 1428 98 5 0.0459 0.0929 1155 0 0.961 2229649 0 1434 98 3 0.0418 0.0933 1156 0 0.968 2230196 0 1428 95 5 0.0396 0.1000 1157 0 0.963 2229836 0 1407 104 13 0.0390 0.0834 1158 0 0.959 2229899 0 1414 103 6 0.0381 0.0894 1159 0 0.955 2229641 0 1400 106 3 0.0411 0.1001 1160 0 0.952 2229981 0 1408 103 3 0.0406 0.0966 1161 0 0.963 2229558 0 1399 108 8 0.0444 0.0841 1162 0 0.965 2229851 0 1398 105 7 0.0424 0.0878 1163 0 0.957 2229979 0 1449 103 4 0.0439 0.1072 1164 0 0.956 2229126 0 1438 113 8 0.0426 0.0916 1165 0 0.964 2229504 0 1451 99 4 0.0441 0.1085 1166 0 0.956 2229739 0 1460 102 4 0.0417 0.1225 1167 0 0.951 2230327 0 1454 95 4 0.0451 0.1134 1168 0 0.957 2229850 0 1445 101 7 0.0428 0.1084 1169 0 0.959 2230149 0 1416 90 7 0.0429 0.0941 1170 0 0.962 2229449 0 1437 107 10 0.0455 0.1027 1171 0 0.953 2229638 0 1444 110 9 0.0416 0.1060 1172 0 0.955 2228993 0 1407 116 8 0.0432 0.1057 1173 0 0.946 2227814 0 1402 130 9 0.0410 0.0939 1174 0 0.956 2228683 0 1416 109 6 0.0455 0.0962 1175 0 0.953 2228675 0 1399 111 7 0.0392 0.1064 1176 0 0.959 2229368 0 1401 102 10 0.0431 0.0844 1177 0 0.950 2230288 0 1370 92 7 0.0426 0.0912 1178 0 0.961 2230343 0 1380 92 6 0.0388 0.0928 1179 0 0.950 2230104 0 1375 92 9 0.0407 0.0825 1180 0 0.953 2230764 0 1364 85 7 0.0431 0.0943 1181 0 0.953 2230691 0 1386 85 4 0.0446 0.0938 1182 0 0.957 2230061 0 1402 90 4 0.0373 0.0994 1183 0 0.951 2230609 0 1393 82 6 0.0430 0.0926 1184 0 0.951 2230397 0 1394 86 9 0.0389 0.0978 1185 0 0.951 2230025 0 1412 99 11 0.0416 0.0723 1186 0 0.946 2229551 0 1407 116 12 0.0440 0.0858 1187 0 0.943 2229678 0 1439 102 8 0.0439 0.0851 1188 0 0.941 2229905 0 1427 88 8 0.0423 0.0747 1189 0 0.950 2229034 0 1399 107 13 0.0398 0.0770 1190 0 0.943 2229664 0 1392 97 9 0.0392 0.0806 1191 0 0.951 2230137 0 1369 87 7 0.0399 0.0835 1192 0 0.942 2230647 0 1352 80 7 0.0416 0.0774 1193 0 0.949 2231034 0 1349 79 7 0.0450 0.0932 1194 0 0.942 2229979 0 1330 94 10 0.0429 0.1013 1195 0 0.943 2229955 0 1305 92 11 0.0423 0.0999 1196 0 0.940 2230161 0 1339 97 10 0.0380 0.0997 1197 0 0.949 2228535 0 1393 118 9 0.0447 0.1080 1198 0 0.948 2228225 0 1410 126 9 0.0430 0.1055 1199 0 0.934 2228131 0 1428 121 9 0.0404 0.0879 1200 0 0.943 2228373 0 1438 116 7 0.0382 0.0963 1385 OUT OF 1477 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.43 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.101 96.813 57.892 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012034 0.010329 0.017274 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.826 11.143 49.483 COORDINATES OF UNIT CELL B-AXIS -42.389 77.888 38.851 COORDINATES OF UNIT CELL C-AXIS -24.618 -33.496 40.292 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.011 0.016 -0.033 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1385 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 403 85 144 161 112 95 143 137 94 SIGMAB (degree) 0.042 0.046 0.043 0.043 0.044 0.044 0.043 0.043 0.046 SIGMAR (degree) 0.056 0.055 0.050 0.052 0.059 0.059 0.054 0.054 0.057 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1385 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 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 1 1 2 1 0 0 0 0 0 1 3 4 2 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 7 14 8 1 0 0 0 0 1 1 1 1 0 0 -1 0 0 1 3 4 3 1 0 0 -1 0 2 10 19 11 2 0 0 0 0 1 1 1 1 0 0 -1 0 0 1 2 2 1 1 0 0 0 0 1 5 9 5 1 0 0 0 0 0 1 0 0 0 0 -1 0 0 0 1 1 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 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 -1 0 0 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 -1 0 0 0 -1 0 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 1 1 0 0 0 0 -1 0 1 5 8 5 1 0 -1 0 0 2 8 11 5 1 0 0 0 0 3 7 8 3 0 0 -1 0 0 4 23 41 19 2 0 0 0 1 6 39 60 24 2 0 -1 -1 1 6 29 38 13 1 0 0 0 0 5 34 64 33 3 0 -1 0 1 8 61100 43 4 0 0 0 1 8 44 61 22 2 0 0 0 0 3 15 31 16 2 0 -1 0 0 4 26 48 21 2 0 0 -1 0 3 20 31 11 1 0 0 0 0 1 3 5 3 0 0 0 0 0 1 4 7 4 1 0 0 0 0 1 4 5 2 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 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 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 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 2 4 4 2 0 0 0 0 0 1 2 1 0 0 0 0 -1 0 1 1 1 0 0 0 0 0 0 4 12 13 5 0 0 0 0 0 2 4 4 1 0 0 0 0 0 1 2 1 1 0 0 0 0 1 4 17 19 7 1 0 0 0 0 2 6 5 2 0 0 0 0 0 1 2 1 0 0 0 0 -1 0 2 8 11 4 0 0 0 0 0 1 3 3 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 3 1 0 0 0 -1 0 1 1 1 1 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 1 1 1 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 0 0 0 0 0 1 0 0 0 0 0 0 0 10844 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 0.940 2229509 0 1444 103 7 0.0417 0.1037 1202 0 0.949 2228986 0 1411 114 12 0.0406 0.0793 1203 0 0.937 2229504 0 1401 107 9 0.0384 0.1052 1204 0 0.942 2230026 0 1382 99 5 0.0406 0.1102 1205 0 0.939 2230820 0 1378 87 7 0.0383 0.0887 1206 0 0.939 2231439 0 1377 87 7 0.0421 0.0805 1207 0 0.941 2230721 0 1354 94 7 0.0396 0.0834 1208 0 0.947 2230703 0 1341 91 4 0.0408 0.0910 1209 0 0.939 2231162 0 1391 91 5 0.0415 0.1062 1210 0 0.936 2231006 0 1401 88 7 0.0422 0.1007 1211 0 0.947 2231268 0 1401 84 6 0.0441 0.0938 1212 0 0.945 2231039 0 1411 85 6 0.0411 0.0929 1213 0 0.932 2230491 0 1439 89 9 0.0433 0.0786 1214 0 0.938 2229980 0 1442 103 9 0.0433 0.0865 1215 0 0.936 2229836 0 1459 95 4 0.0380 0.1040 1216 0 0.929 2229542 0 1443 100 7 0.0401 0.0825 1217 0 0.939 2230491 0 1433 91 5 0.0431 0.0870 1218 0 0.939 2230426 0 1435 96 4 0.0416 0.0962 1219 0 0.937 2230498 0 1444 93 8 0.0367 0.0954 1220 0 0.936 2230341 0 1427 98 12 0.0389 0.0698 1221 0 0.934 2230182 0 1441 103 13 0.0434 0.0766 1222 0 0.929 2230052 0 1438 100 13 0.0438 0.1010 1223 0 0.927 2229503 0 1434 103 9 0.0410 0.0915 1224 0 0.934 2229221 0 1455 112 14 0.0424 0.0674 1225 0 0.929 2229229 0 1426 103 12 0.0444 0.0847 1226 0 0.931 2229364 0 1452 105 10 0.0404 0.1057 1227 0 0.928 2230019 0 1429 100 13 0.0382 0.0830 1228 0 0.931 2228754 0 1428 112 11 0.0440 0.0903 1229 0 0.929 2229014 0 1421 106 11 0.0425 0.0808 1230 0 0.918 2229070 0 1436 113 7 0.0415 0.1043 1231 0 0.926 2228724 0 1440 118 7 0.0441 0.1152 1232 0 0.924 2229665 0 1447 104 5 0.0398 0.1074 1233 0 0.932 2229156 0 1420 110 13 0.0440 0.0982 1234 0 0.924 2229651 0 1385 101 10 0.0435 0.1005 1235 0 0.917 2229451 0 1359 110 15 0.0396 0.0868 1236 0 0.920 2230123 0 1382 95 12 0.0392 0.0833 1237 0 0.918 2230343 0 1361 96 17 0.0402 0.0757 1238 0 0.923 2230073 0 1336 100 14 0.0409 0.1016 1239 0 0.916 2229045 0 1343 122 17 0.0435 0.0905 1240 0 0.912 2229284 0 1384 117 13 0.0407 0.0859 1241 0 0.915 2229709 0 1423 100 10 0.0435 0.0853 1242 0 0.919 2228547 0 1453 116 7 0.0441 0.0900 1243 0 0.909 2228441 0 1439 113 8 0.0414 0.0931 1244 0 0.915 2228882 0 1473 112 7 0.0396 0.1022 1245 0 0.909 2229209 0 1459 104 5 0.0415 0.1190 1246 0 0.921 2228973 0 1419 103 5 0.0399 0.0930 1247 0 0.906 2228836 0 1367 107 5 0.0403 0.0936 1248 0 0.915 2229809 0 1336 99 7 0.0421 0.0950 1249 0 0.914 2230157 0 1334 88 8 0.0358 0.0922 1250 0 0.911 2229385 0 1340 95 9 0.0376 0.0905 1379 OUT OF 1457 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.42 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.110 96.815 57.912 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012032 0.010329 0.017268 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.824 11.140 49.500 COORDINATES OF UNIT CELL B-AXIS -42.402 77.879 38.859 COORDINATES OF UNIT CELL C-AXIS -24.630 -33.517 40.296 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.005 0.023 -0.037 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1379 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 407 81 139 155 111 96 146 145 92 SIGMAB (degree) 0.042 0.045 0.042 0.042 0.044 0.044 0.043 0.043 0.045 SIGMAR (degree) 0.056 0.056 0.053 0.053 0.059 0.059 0.054 0.053 0.056 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1379 STRONG REFLECTIONS ***** 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 0 0 0 0 -1 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 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 4 2 1 0 -1 0 0 1 1 1 1 0 0 0 0 0 1 2 3 2 1 0 0 0 0 2 7 13 7 1 0 -1 0 0 1 1 2 1 0 0 0 0 0 1 2 4 3 1 0 -1 0 0 2 9 18 11 2 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 2 2 1 0 0 0 1 0 1 5 8 5 1 0 -1 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 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 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 1 0 -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 2 1 0 0 0 0 0 0 1 2 1 0 -1 0 -1 0 0 1 1 1 0 -1 0 0 0 1 5 8 4 1 0 -1 0 0 2 8 11 5 1 0 -1 -1 0 2 7 8 3 1 0 0 0 0 4 22 42 20 3 0 -1 0 1 6 37 62 24 3 0 -1 0 1 5 29 40 14 1 0 0 0 1 5 32 63 33 4 0 -1 0 1 7 58100 43 4 0 -1 0 1 7 45 64 23 2 0 0 0 0 2 15 29 16 2 0 0 0 0 3 26 48 22 2 0 0 0 0 3 20 31 12 1 0 -1 0 0 1 3 5 3 0 0 -1 0 0 1 4 7 4 1 0 0 -1 0 1 3 5 3 1 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 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 -1 0 0 0 0 -1 0 0 0 0 0 0 -1 -1 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 1 4 4 1 0 0 0 -1 0 1 2 2 1 0 0 0 0 0 1 1 1 1 0 0 0 0 1 3 13 14 4 1 0 0 0 0 2 4 4 2 0 0 0 0 0 1 2 2 1 0 0 0 0 1 4 17 20 6 1 0 0 0 0 2 5 5 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 2 8 11 4 0 0 0 0 0 1 3 3 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 3 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 0 0 0 0 -1 0 0 1 1 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 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10794 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 0.903 2229713 0 1353 97 7 0.0404 0.0907 1252 0 0.903 2230181 0 1403 87 12 0.0369 0.0763 1253 0 0.913 2230379 0 1430 89 8 0.0410 0.0970 1254 0 0.906 2229548 0 1471 102 9 0.0374 0.0871 1255 0 0.902 2229477 0 1479 105 5 0.0406 0.0908 1256 0 0.908 2229706 0 1458 94 7 0.0416 0.0890 1257 0 0.910 2229644 0 1454 96 7 0.0410 0.0868 1258 0 0.900 2229340 0 1439 107 13 0.0420 0.0876 1259 0 0.904 2228645 0 1436 108 7 0.0420 0.1007 1260 0 0.902 2227724 0 1429 124 5 0.0402 0.1001 1261 0 0.898 2226906 0 1396 131 11 0.0429 0.0789 1262 0 0.898 2227341 0 1406 129 10 0.0421 0.0790 1263 0 0.895 2228609 0 1433 117 17 0.0416 0.0668 1264 0 0.897 2230090 0 1436 99 7 0.0395 0.0950 1265 0 0.894 2230032 0 1447 94 4 0.0427 0.0829 1266 0 0.895 2229729 0 1457 103 8 0.0391 0.0904 1267 0 0.897 2229158 0 1440 103 7 0.0398 0.0869 1268 0 0.887 2229337 0 1451 97 6 0.0409 0.0726 1269 0 0.894 2229543 0 1442 98 12 0.0381 0.0831 1270 0 0.892 2229974 0 1446 98 5 0.0389 0.1209 1271 0 0.900 2229125 0 1424 108 5 0.0402 0.1084 1272 0 0.887 2229670 0 1402 98 7 0.0392 0.0947 1273 0 0.891 2229816 0 1408 103 8 0.0389 0.0918 1274 0 0.888 2229896 0 1402 96 5 0.0422 0.1087 1275 0 0.889 2230166 0 1426 98 5 0.0389 0.0967 1276 0 0.887 2229407 0 1432 108 9 0.0406 0.1022 1277 0 0.888 2228725 0 1453 98 11 0.0425 0.0754 1278 0 0.886 2229367 0 1441 90 7 0.0392 0.0817 1279 0 0.882 2229473 0 1440 92 10 0.0412 0.0687 1280 0 0.890 2228737 0 1424 104 11 0.0391 0.0782 1281 0 0.884 2228458 0 1443 106 10 0.0411 0.1208 1282 0 0.886 2229124 0 1420 111 13 0.0416 0.0899 1283 0 0.880 2228694 0 1394 108 10 0.0428 0.0813 1284 0 0.874 2229021 0 1366 99 10 0.0418 0.0846 1285 0 0.879 2229450 0 1357 94 8 0.0380 0.1020 1286 0 0.881 2228819 0 1345 106 11 0.0401 0.0953 1287 0 0.880 2229160 0 1389 103 14 0.0402 0.0724 1288 0 0.874 2229932 0 1416 94 9 0.0390 0.0842 1289 0 0.873 2230690 0 1458 85 10 0.0387 0.0812 1290 0 0.870 2230635 0 1475 83 11 0.0439 0.0685 1291 0 0.872 2229719 0 1478 102 9 0.0404 0.0761 1292 0 0.876 2229463 0 1498 108 9 0.0401 0.0850 1293 0 0.878 2229492 0 1499 106 4 0.0460 0.0978 1294 0 0.868 2229335 0 1472 106 6 0.0404 0.0759 1295 0 0.879 2229598 0 1463 105 7 0.0433 0.0758 1296 0 0.869 2230201 0 1488 102 5 0.0404 0.0990 1297 0 0.865 2229673 0 1475 105 8 0.0366 0.1096 1298 0 0.868 2229440 0 1463 104 11 0.0395 0.0843 1299 0 0.870 2229168 0 1456 112 14 0.0396 0.0842 1300 0 0.870 2229395 0 1459 113 10 0.0408 0.1156 1414 OUT OF 1493 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.44 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.06 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.102 96.815 57.932 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012033 0.010329 0.017262 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.821 11.147 49.489 COORDINATES OF UNIT CELL B-AXIS -42.411 77.869 38.868 COORDINATES OF UNIT CELL C-AXIS -24.629 -33.535 40.311 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.001 0.013 -0.037 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1414 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 408 79 139 162 117 98 154 156 95 SIGMAB (degree) 0.042 0.044 0.041 0.042 0.044 0.044 0.043 0.043 0.045 SIGMAR (degree) 0.056 0.057 0.053 0.053 0.058 0.059 0.053 0.053 0.056 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1414 STRONG REFLECTIONS ***** 0 -1 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 0 0 0 1 0 0 0 0 0 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 1 2 1 0 0 0 0 0 1 2 4 3 0 0 -1 0 0 1 1 1 1 0 0 0 0 0 1 2 3 2 0 0 -1 0 0 2 7 12 8 1 0 -1 0 0 1 1 1 1 0 0 -1 0 0 1 2 4 2 1 0 -1 0 0 2 9 17 10 2 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 2 1 0 0 -1 0 0 1 4 8 4 1 0 -1 0 0 0 0 1 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 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 -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 0 0 0 0 0 0 1 1 1 0 -1 0 -1 0 0 1 1 1 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 1 5 9 4 0 -1 -1 0 0 2 7 12 5 1 0 -1 -1 0 2 7 9 3 0 0 0 0 1 4 22 39 19 2 0 -1 0 1 6 38 59 24 2 0 -1 0 1 6 31 41 14 1 0 0 0 0 5 32 61 32 3 0 0 0 1 8 60100 43 4 0 0 0 0 7 47 68 24 2 0 0 0 0 2 14 29 14 2 0 0 0 0 4 26 49 20 2 0 0 0 0 3 21 33 12 1 0 0 0 0 1 3 4 3 0 0 0 0 0 1 4 7 3 0 0 0 0 0 1 3 5 2 0 0 -1 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 -1 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 -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 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 2 4 4 2 0 0 0 -1 0 1 2 2 1 0 0 0 0 0 0 1 1 0 0 0 0 0 1 4 14 15 5 0 0 0 0 0 2 5 5 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 5 19 22 7 1 0 0 0 0 2 6 6 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 2 9 11 4 0 0 0 -1 0 1 3 3 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 1 1 0 0 0 -1 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 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 10850 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 0.865 2229072 0 1469 116 13 0.0406 0.0930 1302 0 0.871 2229076 0 1460 113 8 0.0405 0.0985 1303 0 0.864 2228895 0 1475 110 6 0.0368 0.0948 1304 0 0.857 2229456 0 1451 103 8 0.0413 0.0935 1305 0 0.867 2230733 0 1434 88 7 0.0382 0.1093 1306 0 0.866 2229861 0 1435 109 8 0.0375 0.1237 1307 0 0.866 2229705 0 1380 110 7 0.0383 0.1140 1308 0 0.852 2229721 0 1333 105 9 0.0444 0.1003 1309 0 0.861 2229526 0 1333 116 7 0.0405 0.1038 1310 0 0.860 2229201 0 1342 107 7 0.0435 0.0909 1311 0 0.851 2228695 0 1359 118 7 0.0432 0.0980 1312 0 0.856 2228627 0 1340 116 6 0.0434 0.1069 1313 0 0.856 2229853 0 1315 99 9 0.0414 0.0939 1314 0 0.852 2230512 0 1335 89 6 0.0400 0.1022 1315 0 0.857 2230495 0 1348 84 7 0.0422 0.0861 1316 0 0.855 2230013 0 1348 99 4 0.0402 0.1114 1317 0 0.852 2229865 0 1356 109 6 0.0446 0.0990 1318 0 0.859 2229962 0 1366 108 7 0.0401 0.0911 1319 0 0.848 2229587 0 1413 120 8 0.0388 0.0936 1320 0 0.849 2229543 0 1447 120 9 0.0418 0.0903 1321 0 0.854 2229493 0 1455 120 8 0.0442 0.1049 1322 0 0.846 2229345 0 1458 117 9 0.0433 0.1002 1323 0 0.849 2229479 0 1463 111 10 0.0409 0.1008 1324 0 0.847 2229946 0 1485 103 10 0.0429 0.0942 1325 0 0.845 2229984 0 1445 111 6 0.0435 0.1172 1326 0 0.850 2229503 0 1420 112 7 0.0400 0.1034 1327 0 0.846 2229955 0 1424 107 9 0.0408 0.0748 1328 0 0.847 2229939 0 1414 110 11 0.0401 0.0810 1329 0 0.842 2230526 0 1445 89 4 0.0405 0.1094 1330 0 0.842 2231619 0 1447 71 8 0.0431 0.0991 1331 0 0.847 2231017 0 1430 86 12 0.0407 0.0953 1332 0 0.843 2230614 0 1396 89 12 0.0436 0.0762 1333 0 0.841 2230524 0 1396 98 7 0.0407 0.1052 1334 0 0.839 2230091 0 1415 100 9 0.0423 0.0984 1335 0 0.841 2229601 0 1392 103 9 0.0447 0.0850 1336 0 0.838 2229604 0 1402 101 8 0.0466 0.0953 1337 0 0.838 2230118 0 1411 95 7 0.0453 0.1050 1338 0 0.841 2230087 0 1371 104 8 0.0403 0.0988 1339 0 0.839 2229015 0 1326 113 7 0.0425 0.0941 1340 0 0.838 2228972 0 1322 114 8 0.0390 0.0944 1341 0 0.838 2229894 0 1349 103 11 0.0421 0.0956 1342 0 0.838 2229264 0 1368 107 9 0.0421 0.0943 1343 0 0.835 2229279 0 1373 108 11 0.0418 0.0930 1344 0 0.832 2228798 0 1412 123 8 0.0399 0.0932 1345 0 0.836 2229535 0 1443 110 6 0.0404 0.1031 1346 0 0.838 2229611 0 1447 109 6 0.0409 0.1011 1347 0 0.838 2230159 0 1511 100 5 0.0389 0.1050 1348 0 0.837 2229055 0 1514 115 7 0.0408 0.0945 1349 0 0.832 2228622 0 1545 126 12 0.0417 0.0899 1350 0 0.836 2228309 0 1530 134 9 0.0405 0.1063 1430 OUT OF 1494 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.44 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.117 96.820 57.948 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012031 0.010328 0.017257 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.839 11.147 49.493 COORDINATES OF UNIT CELL B-AXIS -42.413 77.868 38.883 COORDINATES OF UNIT CELL C-AXIS -24.630 -33.549 40.321 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.006 0.009 -0.033 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1430 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 415 78 135 167 121 98 157 156 97 SIGMAB (degree) 0.041 0.044 0.040 0.041 0.043 0.044 0.044 0.044 0.044 SIGMAR (degree) 0.057 0.058 0.054 0.054 0.060 0.060 0.053 0.054 0.057 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1430 STRONG REFLECTIONS ***** 0 1 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 0 0 0 0 1 0 0 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 1 0 0 -1 0 0 0 1 2 1 0 0 -1 0 0 0 2 4 2 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 4 2 1 0 0 0 0 2 7 13 8 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 3 4 3 1 0 0 0 0 1 9 17 11 2 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 4 8 5 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 1 1 2 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 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 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 1 0 -1 0 0 0 1 5 8 4 0 0 0 0 0 2 7 11 5 1 0 -1 0 0 2 6 9 3 0 0 -1 0 0 3 21 39 19 2 0 0 0 0 5 37 60 25 2 0 0 0 0 5 29 42 16 2 0 0 0 0 4 31 60 31 3 0 0 0 1 7 58100 44 4 0 0 0 0 6 47 69 26 2 0 0 0 0 2 13 27 14 2 0 -1 0 0 3 23 46 20 2 0 0 0 0 3 19 32 12 1 0 0 0 0 1 2 4 3 0 0 0 0 0 1 3 6 3 1 0 0 0 0 1 3 5 2 0 0 -1 0 0 0 1 1 0 0 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 1 1 0 -1 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 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 1 1 0 0 0 0 0 0 1 4 4 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 3 14 15 6 1 0 0 0 0 2 5 5 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 3 20 23 8 1 0 0 0 0 2 6 6 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 2 8 11 4 1 0 0 0 0 1 3 3 1 0 0 -1 0 0 1 1 1 1 0 0 0 0 0 1 2 3 1 0 0 -1 0 0 1 1 1 1 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 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 10911 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 0.836 2229782 0 1471 106 10 0.0412 0.0926 1352 0 0.834 2229466 0 1466 113 11 0.0416 0.0848 1353 0 0.836 2229768 0 1445 109 10 0.0396 0.0916 1354 0 0.838 2230459 0 1405 94 9 0.0421 0.0855 1355 0 0.834 2230638 0 1391 96 8 0.0382 0.0936 1356 0 0.837 2230212 0 1417 104 12 0.0405 0.0917 1357 0 0.831 2231166 0 1430 98 11 0.0393 0.1097 1358 0 0.834 2230995 0 1401 97 10 0.0387 0.1086 1359 0 0.833 2230939 0 1366 94 13 0.0414 0.1112 1360 0 0.833 2230458 0 1367 103 13 0.0380 0.0955 1361 0 0.837 2230201 0 1378 100 12 0.0391 0.0992 1362 0 0.828 2229275 0 1399 111 10 0.0385 0.0997 1363 0 0.830 2229387 0 1399 109 10 0.0393 0.0960 1364 0 0.836 2229299 0 1382 116 6 0.0396 0.1230 1365 0 0.832 2228991 0 1408 125 10 0.0424 0.1030 1366 0 0.831 2228399 0 1453 129 9 0.0410 0.1070 1367 0 0.839 2228431 0 1479 125 6 0.0441 0.1151 1368 0 0.842 2228842 0 1460 124 10 0.0403 0.0983 1369 0 0.834 2229112 0 1438 115 10 0.0406 0.1019 1370 0 0.836 2229284 0 1456 106 4 0.0379 0.1108 1371 0 0.834 2229638 0 1450 100 5 0.0424 0.1051 1372 0 0.836 2229264 0 1455 103 7 0.0426 0.1047 1373 0 0.839 2229481 0 1448 109 12 0.0424 0.0855 1374 0 0.836 2229645 0 1446 116 12 0.0400 0.0865 1375 0 0.833 2230489 0 1435 102 12 0.0373 0.0811 1376 0 0.832 2230088 0 1434 108 10 0.0414 0.0872 1377 0 0.833 2229748 0 1432 115 8 0.0418 0.1011 1378 0 0.830 2230012 0 1430 105 9 0.0417 0.1017 1379 0 0.830 2230141 0 1448 110 12 0.0392 0.1006 1380 0 0.836 2229557 0 1438 116 12 0.0372 0.0969 1381 0 0.831 2229017 0 1420 116 9 0.0390 0.0898 1382 0 0.838 2229223 0 1440 111 6 0.0402 0.1079 1383 0 0.833 2229564 0 1425 114 6 0.0398 0.1048 1384 0 0.834 2229472 0 1442 110 3 0.0370 0.0940 1385 0 0.834 2228879 0 1428 118 8 0.0419 0.0827 1386 0 0.834 2228706 0 1430 118 3 0.0409 0.0983 1387 0 0.836 2228488 0 1409 122 4 0.0423 0.0883 1388 0 0.832 2229015 0 1369 118 9 0.0400 0.0866 1389 0 0.837 2229396 0 1390 114 10 0.0410 0.0927 1390 0 0.841 2230630 0 1408 97 7 0.0419 0.1127 1391 0 0.833 2230622 0 1420 103 8 0.0418 0.1064 1392 0 0.833 2229961 0 1430 106 5 0.0417 0.1015 1393 0 0.836 2229717 0 1442 106 6 0.0415 0.1085 1394 0 0.838 2230400 0 1457 99 8 0.0391 0.0904 1395 0 0.840 2231031 0 1436 86 7 0.0411 0.0858 1396 0 0.830 2230402 0 1442 106 8 0.0412 0.1050 1397 0 0.840 2230631 0 1436 104 10 0.0412 0.0974 1398 0 0.837 2230793 0 1447 99 7 0.0416 0.1333 1399 0 0.839 2230651 0 1460 98 5 0.0411 0.1204 1400 0 0.844 2229823 0 1432 107 7 0.0417 0.1082 1429 OUT OF 1509 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 83.119 96.821 57.973 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012031 0.010328 0.017249 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.851 11.146 49.479 COORDINATES OF UNIT CELL B-AXIS -42.401 77.872 38.890 COORDINATES OF UNIT CELL C-AXIS -24.633 -33.561 40.345 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION -0.001 -0.003 -0.024 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1429 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 410 79 131 169 124 98 151 156 100 SIGMAB (degree) 0.041 0.044 0.041 0.041 0.043 0.044 0.044 0.043 0.044 SIGMAR (degree) 0.057 0.059 0.054 0.054 0.059 0.061 0.054 0.053 0.056 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1429 STRONG REFLECTIONS ***** 0 0 -1 0 1 1 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 1 0 0 0 0 0 0 0 0 1 0 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 2 1 0 0 0 0 0 0 2 4 2 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 2 3 2 1 0 -1 0 0 1 6 12 7 2 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 3 4 3 1 0 0 0 0 2 8 16 11 2 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 4 8 5 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 4 7 3 1 0 0 -1 0 1 6 9 4 1 0 0 -1 0 1 5 7 3 1 0 0 0 0 3 19 37 18 2 -1 -1 0 0 5 33 59 24 3 0 -1 0 0 4 27 43 16 2 0 -1 0 0 4 29 59 31 3 0 -1 0 0 6 55100 45 4 0 -1 0 0 6 45 71 28 2 0 -1 0 0 2 14 28 14 2 0 0 0 0 3 25 48 22 2 0 0 0 0 3 21 35 13 1 0 0 0 0 1 3 5 3 1 0 0 0 0 1 4 7 3 1 0 0 -1 0 1 3 5 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0 0 0 -1 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 4 5 2 0 0 -1 0 0 1 2 2 1 0 0 0 0 0 1 1 1 1 0 0 0 -1 0 3 13 17 6 1 0 0 0 0 1 5 5 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 3 19 24 9 1 0 -1 0 0 1 6 6 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 2 9 12 5 1 0 0 0 0 1 3 3 1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 2 3 1 0 0 0 0 0 1 1 1 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10904 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 0.837 2229228 0 1431 115 8 0.0414 0.0913 1402 0 0.843 2229160 0 1426 111 10 0.0420 0.1022 1403 0 0.842 2228871 0 1433 124 6 0.0419 0.1184 1404 0 0.840 2229166 0 1399 126 6 0.0420 0.1097 1405 0 0.841 2229422 0 1399 112 8 0.0396 0.1006 1406 0 0.838 2228935 0 1390 119 5 0.0422 0.0931 1407 0 0.841 2230029 0 1378 114 10 0.0388 0.0911 1408 0 0.839 2230474 0 1379 107 9 0.0378 0.0891 1409 0 0.841 2230617 0 1399 105 7 0.0414 0.1352 1410 0 0.845 2230397 0 1406 105 10 0.0447 0.1080 1411 0 0.847 2230555 0 1396 104 10 0.0376 0.1029 1412 0 0.842 2229678 0 1406 109 6 0.0402 0.1110 1413 0 0.847 2229653 0 1442 107 6 0.0388 0.1068 1414 0 0.838 2230248 0 1454 110 10 0.0401 0.0870 1415 0 0.843 2229990 0 1444 115 7 0.0441 0.1045 1416 0 0.840 2229865 0 1463 120 4 0.0439 0.1117 1417 0 0.842 2230104 0 1447 110 3 0.0389 0.1053 1418 0 0.846 2230065 0 1450 112 6 0.0458 0.1103 1419 0 0.846 2229642 0 1425 119 8 0.0447 0.1031 1420 0 0.845 2229520 0 1418 121 6 0.0411 0.0992 1421 0 0.840 2229544 0 1419 125 11 0.0380 0.1037 1422 0 0.848 2229943 0 1429 119 10 0.0424 0.0967 1423 0 0.848 2230505 0 1432 104 7 0.0412 0.1114 1424 0 0.848 2230894 0 1408 100 12 0.0375 0.0853 1425 0 0.848 2231181 0 1403 95 6 0.0411 0.1083 1426 0 0.852 2231317 0 1411 96 6 0.0446 0.0956 1427 0 0.850 2230778 0 1423 110 7 0.0413 0.0998 1428 0 0.850 2230120 0 1441 104 7 0.0394 0.0880 1429 0 0.848 2229881 0 1468 107 8 0.0406 0.0855 1430 0 0.843 2229314 0 1481 118 8 0.0399 0.0874 1431 0 0.850 2230151 0 1474 105 9 0.0421 0.0954 1432 0 0.851 2230890 0 1487 95 8 0.0405 0.1101 1433 0 0.853 2230159 0 1464 110 16 0.0391 0.0881 1434 0 0.852 2229143 0 1458 120 9 0.0397 0.0915 1435 0 0.855 2229518 0 1449 118 10 0.0387 0.0891 1436 0 0.855 2229680 0 1433 118 10 0.0404 0.0884 1437 0 0.855 2230335 0 1454 109 5 0.0420 0.1023 1438 0 0.853 2230282 0 1445 110 7 0.0410 0.1033 1439 0 0.854 2230500 0 1411 106 5 0.0415 0.1118 1440 0 0.861 2230818 0 1398 104 10 0.0400 0.1130 1441 0 0.852 2230987 0 1412 95 8 0.0393 0.1062 1442 0 0.860 2230199 0 1416 108 9 0.0396 0.1088 1443 0 0.855 2230206 0 1399 111 7 0.0425 0.1082 1444 0 0.858 2230491 0 1400 110 7 0.0385 0.1030 1445 0 0.855 2230249 0 1391 108 6 0.0397 0.1059 1446 0 0.858 2230089 0 1423 110 5 0.0410 0.1111 1447 0 0.857 2230526 0 1435 103 7 0.0430 0.0985 1448 0 0.859 2230178 0 1446 110 7 0.0450 0.0994 1449 0 0.857 2230022 0 1439 111 7 0.0434 0.1141 1450 0 0.860 2229835 0 1462 110 7 0.0401 0.1187 1441 OUT OF 1509 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.39 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.104 96.819 58.014 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012033 0.010329 0.017237 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.860 11.146 49.441 COORDINATES OF UNIT CELL B-AXIS -42.379 77.879 38.895 COORDINATES OF UNIT CELL C-AXIS -24.637 -33.578 40.389 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.010 -0.029 -0.010 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1441 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 416 87 128 156 122 100 153 158 109 SIGMAB (degree) 0.041 0.044 0.040 0.040 0.042 0.044 0.044 0.043 0.044 SIGMAR (degree) 0.058 0.060 0.056 0.055 0.060 0.062 0.055 0.054 0.058 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1441 STRONG REFLECTIONS ***** 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 1 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 0 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 4 3 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 4 3 1 0 0 0 0 2 6 12 8 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 3 4 3 1 0 0 0 0 2 9 17 11 2 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 2 2 0 0 0 0 0 1 5 9 5 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 2 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 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 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 1 1 1 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 1 1 1 0 0 0 -1 0 1 4 7 4 0 0 0 0 0 1 6 9 4 0 0 -1 0 0 1 5 8 4 0 0 0 0 0 3 19 37 20 2 0 0 0 0 3 32 60 27 3 0 -1 0 0 3 26 46 19 2 0 0 0 1 4 30 58 32 4 0 0 0 0 5 53100 47 5 0 0 0 0 5 44 76 32 3 0 0 0 0 3 14 29 15 2 0 0 0 0 3 25 49 23 2 0 -1 0 0 3 20 38 16 2 0 0 0 0 1 3 5 2 0 0 -1 0 0 1 4 7 4 1 0 0 0 0 1 3 6 3 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 -1 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 1 3 5 2 0 0 0 0 0 1 2 3 1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 2 13 19 7 1 0 -1 0 0 1 5 6 2 0 0 -1 0 0 1 2 2 1 0 0 0 0 0 3 19 27 10 1 0 0 0 0 2 6 7 3 1 0 0 0 0 1 2 2 1 0 0 0 0 0 2 9 14 6 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 2 1 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 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 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 1 1 0 0 0 0 10891 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 0.861 2229581 0 1478 122 11 0.0435 0.1165 1452 0 0.859 2229472 0 1451 113 7 0.0414 0.1095 1453 0 0.860 2229251 0 1432 120 6 0.0442 0.1135 1454 0 0.857 2228581 0 1422 130 10 0.0419 0.0951 1455 0 0.859 2228907 0 1396 129 9 0.0435 0.0919 1456 0 0.866 2228844 0 1392 131 13 0.0418 0.0954 1457 0 0.861 2229501 0 1383 120 16 0.0420 0.0818 1458 0 0.869 2230395 0 1381 110 8 0.0387 0.1035 1459 0 0.866 2230128 0 1362 116 12 0.0454 0.0965 1460 0 0.861 2231428 0 1358 98 9 0.0402 0.1059 1461 0 0.871 2231202 0 1360 99 10 0.0434 0.0935 1462 0 0.868 2230880 0 1337 103 10 0.0362 0.0880 1463 0 0.870 2230860 0 1342 97 9 0.0397 0.0940 1464 0 0.867 2230941 0 1392 105 12 0.0372 0.0829 1465 0 0.871 2229953 0 1411 116 7 0.0384 0.1034 1466 0 0.869 2229648 0 1463 119 6 0.0422 0.1091 1467 0 0.876 2230187 0 1456 110 9 0.0403 0.1018 1468 0 0.869 2230998 0 1467 105 8 0.0429 0.0988 1469 0 0.872 2231073 0 1471 110 14 0.0402 0.1014 1470 0 0.870 2230727 0 1453 115 13 0.0425 0.1067 1471 0 0.872 2231000 0 1431 108 12 0.0419 0.1019 1472 0 0.878 2231238 0 1404 104 8 0.0408 0.1397 1473 0 0.873 2231042 0 1417 100 10 0.0402 0.1032 1474 0 0.873 2229780 0 1435 120 7 0.0366 0.1037 1475 0 0.875 2229584 0 1428 126 6 0.0380 0.0939 1476 0 0.876 2230106 0 1448 114 4 0.0419 0.1115 1477 0 0.873 2230520 0 1425 104 3 0.0447 0.1066 1478 0 0.874 2229569 0 1389 120 8 0.0395 0.0938 1479 0 0.879 2228475 0 1386 132 12 0.0413 0.0853 1480 0 0.879 2229846 0 1403 112 14 0.0408 0.0969 1481 0 0.887 2229842 0 1397 119 12 0.0432 0.1021 1482 0 0.887 2230056 0 1377 110 11 0.0384 0.0924 1483 0 0.881 2229657 0 1426 118 6 0.0389 0.1026 1484 0 0.885 2229741 0 1432 117 6 0.0415 0.0973 1485 0 0.885 2230001 0 1419 121 9 0.0379 0.0949 1486 0 0.880 2230050 0 1430 119 12 0.0403 0.1081 1487 0 0.891 2230256 0 1416 112 12 0.0362 0.0987 1488 0 0.884 2230619 0 1405 106 11 0.0384 0.0901 1489 0 0.886 2230105 0 1422 123 8 0.0389 0.1143 1490 0 0.887 2230030 0 1427 127 9 0.0385 0.1035 1491 0 0.881 2230133 0 1426 119 10 0.0399 0.0904 1492 0 0.888 2230552 0 1391 110 10 0.0412 0.0816 1493 0 0.887 2230233 0 1418 114 7 0.0404 0.0898 1494 0 0.887 2230523 0 1432 107 10 0.0366 0.0788 1495 0 0.888 2230538 0 1415 109 9 0.0369 0.0812 1496 0 0.891 2230259 0 1415 114 9 0.0397 0.1007 1497 0 0.892 2230603 0 1419 107 6 0.0404 0.1173 1498 0 0.887 2231263 0 1399 89 5 0.0410 0.1176 1499 0 0.890 2231091 0 1408 93 10 0.0408 0.1084 1500 0 0.895 2230859 0 1421 98 12 0.0447 0.0998 1502 OUT OF 1566 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.37 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.125 96.824 58.008 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012030 0.010328 0.017239 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.871 11.136 49.464 COORDINATES OF UNIT CELL B-AXIS -42.379 77.883 38.901 COORDINATES OF UNIT CELL C-AXIS -24.643 -33.577 40.376 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.008 -0.015 -0.008 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1502 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 426 81 135 180 137 100 157 167 111 SIGMAB (degree) 0.040 0.043 0.040 0.040 0.042 0.043 0.043 0.043 0.043 SIGMAR (degree) 0.058 0.061 0.057 0.055 0.060 0.062 0.055 0.054 0.058 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1502 STRONG REFLECTIONS ***** 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 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 0 1 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 4 2 0 0 -1 0 0 0 1 2 1 0 0 0 0 0 1 2 4 3 1 0 -1 0 0 1 6 12 8 1 0 0 0 0 0 1 2 1 0 0 0 0 0 1 3 4 3 1 0 0 0 0 1 9 17 11 2 0 0 0 0 0 1 1 1 0 0 0 0 0 0 2 2 2 1 0 0 0 0 1 4 9 6 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 2 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 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 1 1 1 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 6 3 1 0 0 0 0 1 5 8 4 1 0 0 0 0 1 4 7 3 1 0 0 0 0 2 17 36 18 2 0 0 0 0 3 29 58 25 2 0 0 0 0 2 23 42 17 2 0 0 0 0 3 28 60 32 3 0 0 0 0 4 50100 47 4 0 0 0 0 4 41 73 31 3 0 0 0 0 2 13 29 15 2 0 0 0 0 2 22 47 23 2 0 0 0 0 2 18 36 15 1 0 0 0 0 1 3 5 3 0 0 0 0 0 1 4 7 4 1 0 0 0 0 1 3 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 0 1 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 1 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 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 3 5 2 0 0 0 0 0 0 2 3 1 0 0 -1 -1 0 1 1 1 1 0 0 -1 0 0 2 11 17 7 1 0 0 0 0 1 4 6 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 2 18 26 10 1 0 0 0 0 1 6 7 3 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 8 14 6 1 0 0 0 0 1 3 4 2 1 0 0 0 0 1 1 1 1 0 0 0 0 0 1 2 3 1 0 0 0 0 0 0 1 2 1 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 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 10882 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 0.897 2230231 0 1410 107 18 0.0399 0.0835 1502 0 0.896 2229984 0 1419 113 9 0.0416 0.1057 1503 0 0.893 2230103 0 1432 107 8 0.0435 0.1044 1504 0 0.894 2230419 0 1432 104 12 0.0417 0.0826 1505 0 0.894 2229947 0 1419 115 11 0.0431 0.0796 1506 0 0.893 2229922 0 1423 112 8 0.0436 0.0992 1507 0 0.897 2230431 0 1407 107 8 0.0355 0.1060 1508 0 0.903 2230596 0 1399 114 14 0.0400 0.0965 1509 0 0.896 2230373 0 1404 118 14 0.0415 0.0835 1510 0 0.902 2229898 0 1411 120 21 0.0408 0.0749 1511 0 0.895 2230000 0 1419 118 11 0.0421 0.1034 1512 0 0.903 2229462 0 1403 126 11 0.0417 0.0977 1513 0 0.904 2229827 0 1399 113 6 0.0449 0.1244 1514 0 0.903 2229951 0 1423 119 9 0.0447 0.1090 1515 0 0.896 2229984 0 1414 124 8 0.0394 0.1072 1516 0 0.902 2229694 0 1432 125 16 0.0394 0.0867 1517 0 0.904 2229632 0 1424 125 10 0.0395 0.1108 1518 0 0.906 2229365 0 1419 127 10 0.0394 0.1303 1519 0 0.905 2230415 0 1440 116 8 0.0416 0.1185 1520 0 0.913 2230180 0 1452 119 13 0.0391 0.1089 1521 0 0.911 2229641 0 1462 125 6 0.0426 0.1182 1522 0 0.906 2229611 0 1448 122 14 0.0369 0.0990 1523 0 0.911 2229693 0 1463 119 10 0.0414 0.0905 1524 0 0.906 2229623 0 1461 124 13 0.0415 0.1010 1525 0 0.905 2230316 0 1405 117 13 0.0415 0.1020 1526 0 0.911 2230610 0 1409 112 8 0.0443 0.1114 1527 0 0.913 2230708 0 1395 113 8 0.0382 0.1139 1528 0 0.913 2230224 0 1366 117 14 0.0408 0.0954 1529 0 0.909 2229581 0 1357 128 12 0.0366 0.1116 1530 0 0.915 2230301 0 1374 119 9 0.0420 0.1129 1531 0 0.912 2229528 0 1400 127 8 0.0403 0.1108 1532 0 0.911 2229870 0 1413 121 15 0.0408 0.1042 1533 0 0.917 2230029 0 1420 123 18 0.0423 0.0991 1534 0 0.913 2229433 0 1420 130 16 0.0434 0.1018 1535 0 0.913 2229000 0 1435 128 10 0.0404 0.1083 1536 0 0.917 2229225 0 1439 137 18 0.0414 0.1007 1537 0 0.925 2229482 0 1431 126 9 0.0424 0.1414 1538 0 0.914 2229456 0 1460 123 9 0.0450 0.1373 1539 0 0.916 2229698 0 1441 122 14 0.0446 0.0978 1540 0 0.929 2229005 0 1447 140 10 0.0417 0.1237 1541 0 0.922 2228861 0 1455 142 8 0.0439 0.1136 1542 0 0.918 2229587 0 1470 131 16 0.0420 0.0930 1543 0 0.927 2229455 0 1435 128 16 0.0407 0.0897 1544 0 0.928 2229291 0 1442 135 13 0.0438 0.1100 1545 0 0.924 2229839 0 1420 128 5 0.0416 0.1214 1546 0 0.925 2229460 0 1442 134 8 0.0397 0.1315 1547 0 0.928 2229795 0 1444 131 7 0.0416 0.1267 1548 0 0.923 2229930 0 1429 118 18 0.0399 0.0886 1549 0 0.924 2230034 0 1444 122 15 0.0427 0.1052 1550 0 0.933 2229906 0 1438 126 15 0.0399 0.1050 1524 OUT OF 1585 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.35 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.117 96.824 58.016 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012031 0.010328 0.017237 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.871 11.122 49.455 COORDINATES OF UNIT CELL B-AXIS -42.364 77.885 38.910 COORDINATES OF UNIT CELL C-AXIS -24.648 -33.581 40.381 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.010 -0.016 0.002 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1524 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 432 84 129 179 147 103 156 172 116 SIGMAB (degree) 0.040 0.043 0.040 0.039 0.041 0.043 0.043 0.042 0.043 SIGMAR (degree) 0.058 0.061 0.058 0.055 0.060 0.062 0.055 0.052 0.058 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1524 STRONG REFLECTIONS ***** 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 1 1 0 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 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 2 3 2 0 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 4 3 1 0 0 0 0 1 6 12 7 1 0 0 0 0 0 1 2 1 0 0 -1 -1 0 1 3 4 3 1 0 0 0 0 2 9 18 11 2 0 -1 0 0 0 1 1 1 0 0 -1 0 0 1 2 3 2 1 0 0 0 0 1 5 10 5 1 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 1 2 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 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 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 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 -1 0 0 0 1 3 6 3 1 0 0 0 0 1 4 8 3 1 0 0 0 0 1 3 6 3 0 0 -1 0 0 2 16 34 18 2 0 0 0 0 3 27 56 25 2 0 0 0 0 2 21 41 17 2 0 0 0 0 3 28 59 31 3 0 0 0 1 4 47100 47 4 0 0 0 0 3 37 73 31 3 0 0 0 0 2 14 30 15 2 0 -1 0 0 2 22 49 22 2 0 -1 0 0 2 17 36 15 2 0 0 0 0 1 3 4 3 0 0 0 0 0 1 3 6 3 1 0 0 0 0 1 3 5 3 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 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 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 0 0 1 0 0 0 0 0 0 1 2 4 2 0 0 0 0 0 0 2 2 1 0 0 0 0 0 0 1 1 1 0 0 -1 0 0 2 10 16 6 1 0 0 0 0 1 4 5 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 2 16 26 10 1 0 0 0 0 1 5 7 3 1 0 0 0 0 1 2 2 1 0 0 0 0 0 1 8 14 5 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 2 3 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 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 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 10836 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 0.931 2229204 0 1430 140 12 0.0397 0.1152 1552 0 0.929 2229927 0 1429 122 9 0.0425 0.1262 1553 0 0.932 2230541 0 1435 107 11 0.0435 0.1206 1554 0 0.932 2229993 0 1447 118 12 0.0383 0.1054 1555 0 0.933 2229880 0 1408 128 19 0.0396 0.0944 1556 0 0.934 2229920 0 1427 122 13 0.0397 0.1149 1557 0 0.932 2229164 0 1459 136 11 0.0407 0.1151 1558 0 0.932 2228954 0 1468 138 13 0.0404 0.1026 1559 0 0.942 2228631 0 1492 148 15 0.0392 0.0993 1560 0 0.937 2229071 0 1470 140 13 0.0406 0.1036 1561 0 0.933 2228605 0 1446 143 16 0.0410 0.1165 1562 0 0.933 2228117 0 1407 148 15 0.0407 0.1091 1563 0 0.929 2228265 0 1426 143 19 0.0404 0.0953 1564 0 0.939 2229078 0 1406 142 11 0.0388 0.1211 1565 0 0.940 2229542 0 1387 129 10 0.0384 0.1261 1566 0 0.933 2229244 0 1420 135 13 0.0418 0.1182 1567 0 0.941 2229870 0 1445 128 10 0.0390 0.1165 1568 0 0.942 2229907 0 1464 121 9 0.0398 0.1062 1569 0 0.943 2228881 0 1421 143 6 0.0375 0.1191 1570 0 0.947 2228932 0 1445 137 8 0.0392 0.1096 1571 0 0.947 2229840 0 1449 125 9 0.0403 0.1050 1572 0 0.941 2229488 0 1482 138 10 0.0393 0.1025 1573 0 0.955 2229438 0 1464 131 8 0.0441 0.1040 1574 0 0.947 2229905 0 1445 124 11 0.0411 0.1014 1575 0 0.945 2230054 0 1428 130 15 0.0393 0.0850 1576 0 0.946 2230207 0 1413 127 13 0.0402 0.0979 1577 0 0.948 2230496 0 1419 119 10 0.0433 0.1078 1578 0 0.949 2230352 0 1419 121 15 0.0435 0.0932 1579 0 0.948 2229685 0 1403 134 11 0.0396 0.0983 1580 0 0.946 2230050 0 1423 132 15 0.0381 0.0887 1581 0 0.952 2229541 0 1431 140 13 0.0404 0.1091 1582 0 0.949 2229609 0 1436 135 11 0.0395 0.1222 1583 0 0.953 2230107 0 1434 126 7 0.0398 0.1367 1584 0 0.950 2230021 0 1418 128 8 0.0430 0.1249 1585 0 0.954 2229566 0 1410 134 8 0.0375 0.1149 1586 0 0.961 2229250 0 1415 143 13 0.0401 0.0972 1587 0 0.945 2230000 0 1445 132 13 0.0419 0.1049 1588 0 0.961 2229502 0 1446 133 16 0.0408 0.1003 1589 0 0.952 2230179 0 1433 122 21 0.0403 0.0964 1590 0 0.951 2229564 0 1406 136 22 0.0396 0.1023 1591 0 0.952 2230524 0 1394 123 10 0.0404 0.1348 1592 0 0.955 2231088 0 1423 114 8 0.0396 0.1392 1593 0 0.962 2231056 0 1457 109 9 0.0411 0.1294 1594 0 0.960 2230259 0 1442 125 13 0.0391 0.1080 1595 0 0.959 2229817 0 1406 133 9 0.0418 0.1241 1596 0 0.958 2229823 0 1424 129 8 0.0414 0.1301 1597 0 0.962 2229985 0 1406 126 12 0.0408 0.1236 1598 0 0.963 2229557 0 1401 127 14 0.0421 0.1047 1599 0 0.958 2229252 0 1418 135 18 0.0416 0.1053 1600 0 0.962 2229210 0 1423 134 17 0.0415 0.1037 1522 OUT OF 1585 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.33 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.05 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.129 96.818 58.016 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012029 0.010329 0.017237 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.877 11.112 49.470 COORDINATES OF UNIT CELL B-AXIS -42.355 77.885 38.908 COORDINATES OF UNIT CELL C-AXIS -24.657 -33.580 40.377 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.013 -0.006 0.004 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1522 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 431 88 130 182 154 104 148 166 117 SIGMAB (degree) 0.039 0.043 0.040 0.039 0.041 0.042 0.042 0.042 0.043 SIGMAR (degree) 0.059 0.061 0.058 0.054 0.059 0.062 0.056 0.054 0.058 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1522 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 1 0 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 0 1 0 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 0 2 3 1 0 0 -1 0 0 0 1 2 1 0 0 -1 0 0 0 2 4 2 0 0 0 0 0 1 5 11 6 1 0 0 0 0 0 1 2 1 0 0 -1 0 0 1 3 5 3 1 0 0 0 0 1 8 17 10 2 0 0 0 0 0 1 1 1 0 0 0 -1 0 1 2 3 2 0 0 0 0 0 1 5 10 6 1 0 0 0 0 0 0 1 0 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 0 0 0 0 0 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 -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 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 3 5 3 0 0 -1 0 0 1 4 7 3 0 0 0 0 0 1 3 6 2 0 0 -1 0 0 2 15 34 17 2 0 -1 0 0 2 25 55 24 2 0 -1 0 0 2 19 40 16 1 0 -1 0 0 3 27 60 31 3 0 0 0 0 4 46100 47 4 0 0 0 0 3 36 72 31 3 0 -1 0 0 2 14 29 15 2 0 0 0 0 2 21 47 23 2 0 0 0 0 2 17 35 16 2 0 0 0 0 0 3 5 3 1 0 0 0 0 0 3 7 3 1 0 0 0 0 0 3 5 3 1 0 0 0 0 0 0 1 0 0 -1 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 0 0 0 0 0 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 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 3 2 0 0 -1 0 0 0 1 2 1 0 -1 0 0 0 0 1 1 1 0 0 0 0 0 1 9 15 6 1 0 -1 0 0 1 4 5 2 0 0 -1 0 0 1 2 2 1 0 0 -1 0 0 2 15 25 10 1 0 -1 0 0 1 5 7 3 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 7 14 6 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 2 3 2 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 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 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10860 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 0.965 2228343 0 1432 150 13 0.0418 0.1084 1602 0 0.950 2229370 0 1434 135 8 0.0413 0.1215 1603 0 0.965 2229148 0 1444 139 13 0.0421 0.1153 1604 0 0.972 2228994 0 1415 141 9 0.0384 0.1260 1605 0 0.969 2229573 0 1404 136 9 0.0414 0.1364 1606 0 0.975 2229270 0 1430 145 16 0.0428 0.1190 1607 0 0.962 2229670 0 1435 133 15 0.0413 0.0996 1608 0 0.965 2229625 0 1467 137 17 0.0414 0.0859 1609 0 0.965 2229528 0 1439 136 15 0.0400 0.0963 1610 0 0.975 2230052 0 1437 128 19 0.0418 0.0991 1611 0 0.968 2230196 0 1454 126 11 0.0436 0.1213 1612 0 0.966 2230105 0 1417 129 17 0.0443 0.1083 1613 0 0.971 2229763 0 1379 129 12 0.0438 0.1141 1614 0 0.978 2230086 0 1415 129 11 0.0394 0.1102 1615 0 0.969 2229788 0 1399 131 15 0.0422 0.1049 1616 0 0.978 2229569 0 1430 133 8 0.0441 0.1186 1617 0 0.972 2228547 0 1418 162 9 0.0425 0.1250 1618 0 0.975 2229372 0 1431 140 14 0.0418 0.1067 1619 0 0.975 2229505 0 1450 137 13 0.0416 0.0968 1620 0 0.972 2229938 0 1452 134 12 0.0417 0.0951 1621 0 0.978 2230099 0 1444 131 12 0.0428 0.0940 1622 0 0.979 2229685 0 1459 136 11 0.0378 0.1094 1623 0 0.983 2230730 0 1447 119 10 0.0412 0.1474 1624 0 0.981 2230403 0 1467 127 11 0.0403 0.1142 1625 0 0.977 2230395 0 1459 130 10 0.0407 0.1129 1626 0 0.981 2230583 0 1431 119 12 0.0390 0.0930 1627 0 0.976 2230160 0 1444 132 8 0.0419 0.0905 1628 0 0.986 2229942 0 1424 131 9 0.0377 0.1038 1629 0 0.974 2230654 0 1441 119 9 0.0383 0.1108 1630 0 0.981 2231322 0 1416 110 5 0.0403 0.1298 1631 0 0.978 2231259 0 1408 111 5 0.0426 0.1532 1632 0 0.986 2230851 0 1419 116 8 0.0385 0.1209 1633 0 0.982 2230268 0 1426 130 10 0.0398 0.1300 1634 0 0.983 2229988 0 1432 136 8 0.0407 0.1244 1635 0 0.979 2230277 0 1439 126 9 0.0397 0.1149 1636 0 0.984 2230370 0 1441 127 8 0.0377 0.1057 1637 0 0.987 2230044 0 1438 131 14 0.0427 0.0808 1638 0 0.990 2229898 0 1444 134 13 0.0375 0.0779 1639 0 0.995 2231134 0 1467 109 3 0.0364 0.1208 1640 0 0.987 2231451 0 1476 107 4 0.0432 0.1433 1641 0 0.995 2231397 0 1453 107 1 0.0445 0.1642 1642 0 0.997 2231080 0 1419 115 7 0.0444 0.1232 1643 0 0.991 2231101 0 1411 112 12 0.0385 0.1065 1644 0 0.992 2230595 0 1436 122 16 0.0383 0.0922 1645 0 0.989 2230394 0 1393 124 18 0.0396 0.0933 1646 0 0.996 2229825 0 1370 134 14 0.0412 0.1058 1647 0 0.993 2229690 0 1368 134 12 0.0415 0.0980 1648 0 0.994 2229595 0 1371 137 7 0.0410 0.1285 1649 0 0.999 2230747 0 1390 118 10 0.0414 0.0970 1650 0 0.994 2230749 0 1422 122 11 0.0452 0.1179 1602 OUT OF 1659 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.121 96.828 58.014 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012031 0.010328 0.017237 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.876 11.097 49.460 COORDINATES OF UNIT CELL B-AXIS -42.347 77.891 38.927 COORDINATES OF UNIT CELL C-AXIS -24.655 -33.581 40.373 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.008 -0.004 0.016 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1602 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 443 91 139 197 162 107 149 175 130 SIGMAB (degree) 0.040 0.043 0.041 0.040 0.040 0.042 0.041 0.041 0.043 SIGMAR (degree) 0.058 0.062 0.059 0.054 0.058 0.062 0.055 0.053 0.058 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1602 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 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 1 2 1 0 0 0 0 0 1 2 3 2 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 5 11 6 1 0 0 0 0 0 1 2 1 0 0 0 0 0 1 3 4 3 1 0 0 0 0 1 9 18 11 2 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 3 2 1 0 -1 0 0 1 5 10 6 1 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 2 3 1 0 0 0 0 0 0 0 1 0 0 0 0 -1 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 -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 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 1 0 0 0 0 0 1 3 5 3 0 0 0 0 0 1 4 7 3 0 0 0 0 0 1 3 5 3 0 0 0 0 0 2 15 34 17 1 0 0 0 0 2 26 55 24 2 0 0 0 0 2 20 38 15 1 0 0 0 0 3 27 60 33 3 0 0 0 0 3 47100 48 4 0 0 0 0 3 36 70 30 3 0 0 0 0 2 14 30 16 2 0 0 0 0 2 21 47 23 2 0 0 0 0 2 16 34 16 1 0 0 0 0 0 3 5 2 0 0 0 0 0 0 3 6 3 1 0 0 0 0 1 2 5 3 1 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 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 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 1 2 3 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 8 14 6 1 0 -1 0 0 1 3 4 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 2 15 24 10 1 0 0 0 0 1 5 6 3 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 7 13 6 1 0 -1 0 0 1 3 4 2 0 0 0 0 0 1 1 2 1 0 0 -1 0 0 0 1 3 2 0 0 0 0 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 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 10872 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 1.002 2231179 0 1421 115 3 0.0428 0.1385 1652 0 0.993 2230362 0 1451 124 10 0.0433 0.1149 1653 0 0.994 2231396 0 1449 104 7 0.0438 0.1113 1654 0 1.001 2230536 0 1478 120 6 0.0439 0.1224 1655 0 1.002 2230551 0 1468 128 12 0.0444 0.1131 1656 0 0.995 2230990 0 1443 118 4 0.0413 0.1342 1657 0 0.997 2230659 0 1442 120 4 0.0408 0.1234 1658 0 1.001 2229866 0 1422 135 10 0.0443 0.1199 1659 0 1.007 2229925 0 1413 126 6 0.0408 0.1253 1660 0 1.006 2229367 0 1416 145 8 0.0394 0.1126 1661 0 1.005 2229604 0 1414 138 13 0.0397 0.0876 1662 0 1.006 2229259 0 1408 145 9 0.0389 0.0968 1663 0 1.009 2229987 0 1419 136 10 0.0384 0.1083 1664 0 0.995 2229768 0 1416 143 9 0.0410 0.1173 1665 0 1.007 2229399 0 1417 142 13 0.0393 0.1122 1666 0 1.007 2229409 0 1430 148 23 0.0356 0.0960 1667 0 1.002 2229068 0 1449 150 16 0.0436 0.0916 1668 0 1.007 2229866 0 1460 140 14 0.0373 0.1116 1669 0 1.018 2229609 0 1432 139 14 0.0425 0.0962 1670 0 1.012 2230599 0 1432 122 13 0.0389 0.0846 1671 0 1.007 2231074 0 1443 116 12 0.0408 0.0870 1672 0 1.010 2230821 0 1433 119 7 0.0411 0.1049 1673 0 1.015 2230539 0 1448 122 6 0.0407 0.1149 1674 0 1.020 2230808 0 1452 119 6 0.0416 0.1071 1675 0 1.013 2231111 0 1453 119 9 0.0403 0.1048 1676 0 1.013 2230813 0 1437 121 5 0.0428 0.1162 1677 0 1.016 2230365 0 1418 124 8 0.0433 0.1068 1678 0 1.022 2230963 0 1407 113 3 0.0412 0.1233 1679 0 1.005 2231082 0 1380 111 2 0.0417 0.1227 1680 0 1.013 2230802 0 1366 118 4 0.0407 0.1107 1681 0 1.014 2230965 0 1392 118 3 0.0421 0.1134 1682 0 1.021 2231030 0 1413 113 4 0.0401 0.1199 1683 0 1.027 2230624 0 1414 123 14 0.0387 0.0920 1684 0 1.021 2231013 0 1413 111 13 0.0403 0.0982 1685 0 1.021 2230310 0 1440 126 11 0.0405 0.1086 1686 0 1.024 2230685 0 1450 119 6 0.0373 0.1432 1687 0 1.030 2230599 0 1425 121 3 0.0405 0.1480 1688 0 1.025 2230679 0 1393 120 4 0.0419 0.1337 1689 0 1.022 2230464 0 1392 118 10 0.0395 0.0872 1690 0 1.021 2231056 0 1414 110 4 0.0397 0.0940 1691 0 1.024 2231230 0 1419 108 4 0.0401 0.1067 1692 0 1.032 2230704 0 1445 121 5 0.0373 0.1150 1693 0 1.027 2230443 0 1439 122 7 0.0403 0.1174 1694 0 1.021 2229551 0 1462 133 14 0.0422 0.0983 1695 0 1.030 2230224 0 1458 123 19 0.0404 0.0890 1696 0 1.038 2230237 0 1448 128 14 0.0405 0.0971 1697 0 1.032 2230097 0 1427 132 12 0.0426 0.1147 1698 0 1.030 2229595 0 1418 142 10 0.0388 0.1150 1699 0 1.025 2229655 0 1406 142 6 0.0393 0.1198 1700 0 1.033 2229558 0 1401 140 13 0.0391 0.0955 1605 OUT OF 1656 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.118 96.825 58.014 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012031 0.010328 0.017237 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.880 11.075 49.455 COORDINATES OF UNIT CELL B-AXIS -42.327 77.892 38.940 COORDINATES OF UNIT CELL C-AXIS -24.660 -33.582 40.370 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.008 0.001 0.030 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1605 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 444 92 135 199 171 110 144 173 131 SIGMAB (degree) 0.040 0.042 0.040 0.040 0.041 0.042 0.041 0.040 0.042 SIGMAR (degree) 0.058 0.061 0.059 0.055 0.058 0.061 0.056 0.053 0.057 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1605 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 0 0 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 1 0 0 0 0 0 1 1 1 1 0 0 -1 0 0 0 2 3 2 0 -1 0 0 0 0 0 1 1 0 0 0 0 0 0 2 4 2 0 0 0 0 0 1 5 11 7 1 -1 -1 0 0 1 1 2 1 0 0 0 0 0 1 3 5 3 1 0 0 0 0 1 9 18 11 1 0 -1 0 0 0 1 1 1 1 0 0 0 0 1 2 4 2 0 0 -1 0 0 1 5 11 6 1 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 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 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 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 1 1 1 0 -1 0 0 0 0 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 3 5 3 0 0 -1 0 0 1 4 6 3 1 0 -1 0 0 1 3 5 2 0 0 -1 0 0 2 14 33 17 1 0 0 0 0 2 25 54 24 2 0 0 0 0 2 19 38 15 1 0 0 0 0 3 27 60 32 3 0 0 0 0 4 47100 47 4 0 0 0 0 3 36 70 29 2 0 0 0 0 2 13 31 16 2 0 0 0 0 2 20 49 23 2 0 0 0 0 1 15 34 15 2 0 0 0 0 0 3 5 3 0 0 0 0 0 0 3 6 4 0 0 0 0 0 0 2 5 3 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 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 0 0 0 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 0 0 0 1 2 3 1 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 8 13 5 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 1 1 1 0 0 0 0 0 2 13 22 9 1 0 0 0 0 1 4 6 3 0 0 -1 0 0 1 2 2 1 0 0 -1 0 0 1 7 13 6 1 0 0 0 0 1 3 4 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 2 3 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10843 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 1.035 2229756 0 1387 132 12 0.0398 0.0914 1702 0 1.028 2229537 0 1397 143 9 0.0410 0.1145 1703 0 1.037 2229868 0 1420 136 8 0.0436 0.1246 1704 0 1.040 2230084 0 1400 133 7 0.0445 0.1187 1705 0 1.036 2230131 0 1440 136 11 0.0416 0.1057 1706 0 1.036 2230461 0 1467 125 15 0.0416 0.0990 1707 0 1.042 2229962 0 1464 131 13 0.0410 0.0937 1708 0 1.033 2229361 0 1451 145 13 0.0396 0.1017 1709 0 1.034 2230342 0 1432 132 8 0.0395 0.1122 1710 0 1.044 2229951 0 1446 135 9 0.0382 0.0987 1711 0 1.039 2230266 0 1445 126 10 0.0430 0.0941 1712 0 1.036 2230040 0 1441 128 5 0.0431 0.1185 1713 0 1.042 2230504 0 1428 120 6 0.0393 0.1156 1714 0 1.040 2230234 0 1421 127 4 0.0411 0.1246 1715 0 1.048 2230664 0 1415 118 6 0.0394 0.1303 1716 0 1.048 2231013 0 1392 115 6 0.0378 0.1173 1717 0 1.047 2230994 0 1405 116 9 0.0374 0.1204 1718 0 1.044 2231597 0 1414 106 4 0.0390 0.1278 1719 0 1.047 2230494 0 1380 125 8 0.0394 0.1052 1720 0 1.049 2230794 0 1406 123 5 0.0414 0.1082 1721 0 1.042 2230983 0 1428 116 1 0.0407 0.1178 1722 0 1.043 2230507 0 1445 129 3 0.0405 0.1175 1723 0 1.048 2229541 0 1425 141 5 0.0395 0.1063 1724 0 1.045 2229754 0 1410 143 8 0.0385 0.1128 1725 0 1.048 2230399 0 1413 130 2 0.0396 0.1209 1726 0 1.045 2230956 0 1411 116 4 0.0378 0.1153 1727 0 1.048 2230600 0 1427 127 10 0.0409 0.1009 1728 0 1.050 2230055 0 1426 137 15 0.0375 0.0789 1729 0 1.049 2229896 0 1458 134 8 0.0425 0.0866 1730 0 1.051 2230454 0 1440 124 8 0.0400 0.1037 1731 0 1.044 2230562 0 1447 128 5 0.0381 0.1009 1732 0 1.060 2231467 0 1440 113 8 0.0381 0.1036 1733 0 1.054 2231234 0 1441 114 8 0.0423 0.1116 1734 0 1.063 2231723 0 1438 108 8 0.0415 0.1091 1735 0 1.050 2231466 0 1424 117 6 0.0415 0.1209 1736 0 1.052 2231612 0 1421 112 4 0.0410 0.1308 1737 0 1.054 2231087 0 1407 120 7 0.0402 0.1235 1738 0 1.058 2231331 0 1391 110 7 0.0411 0.1223 1739 0 1.056 2231519 0 1368 111 7 0.0376 0.1143 1740 0 1.054 2231388 0 1362 111 6 0.0434 0.1384 1741 0 1.053 2231515 0 1379 110 5 0.0399 0.1240 1742 0 1.056 2230018 0 1396 136 16 0.0408 0.0937 1743 0 1.054 2230426 0 1414 128 10 0.0424 0.1060 1744 0 1.059 2230465 0 1444 127 10 0.0388 0.1066 1745 0 1.064 2231047 0 1432 112 8 0.0378 0.0907 1746 0 1.063 2230890 0 1454 123 5 0.0400 0.1142 1747 0 1.059 2231131 0 1438 110 7 0.0409 0.0984 1748 0 1.064 2230587 0 1479 122 12 0.0409 0.0989 1749 0 1.064 2230228 0 1476 129 7 0.0381 0.1160 1750 0 1.060 2229745 0 1457 141 11 0.0393 0.1002 1594 OUT OF 1645 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.32 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.04 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.124 96.819 58.010 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012030 0.010329 0.017239 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.884 11.060 49.464 COORDINATES OF UNIT CELL B-AXIS -42.316 77.886 38.949 COORDINATES OF UNIT CELL C-AXIS -24.664 -33.583 40.360 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.005 0.010 0.037 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1594 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 439 89 123 190 175 114 144 179 137 SIGMAB (degree) 0.039 0.042 0.040 0.039 0.041 0.042 0.041 0.041 0.042 SIGMAR (degree) 0.058 0.062 0.060 0.054 0.057 0.061 0.056 0.052 0.057 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1594 STRONG REFLECTIONS ***** 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 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 -1 0 0 0 0 0 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 0 1 1 1 0 0 0 0 0 0 2 3 2 0 0 -1 0 0 1 5 10 6 1 0 0 0 0 0 1 2 2 0 0 0 0 0 1 3 5 3 1 0 -1 0 0 1 8 18 11 1 0 0 0 0 0 1 2 1 0 0 -1 0 0 0 2 4 2 1 0 0 0 0 1 5 11 6 1 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 2 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 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 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 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 3 5 2 0 0 0 0 0 1 3 6 3 0 0 0 0 0 0 3 4 2 0 0 0 0 0 2 14 33 16 1 0 0 0 0 2 25 52 23 2 0 0 0 0 2 19 36 14 1 0 0 0 0 3 27 61 32 3 0 0 0 0 3 47100 47 4 0 0 0 0 3 34 69 29 2 0 0 0 0 1 13 31 15 2 0 -1 0 0 2 21 49 22 2 0 0 0 0 2 15 34 14 2 0 0 0 0 1 3 5 3 1 0 0 0 0 1 3 6 3 1 0 0 0 0 0 3 5 3 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 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 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 0 0 0 0 0 2 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 7 12 5 1 0 -1 0 0 1 2 3 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 2 13 22 9 1 0 0 0 0 1 4 6 3 1 0 0 0 0 1 2 2 1 0 0 0 0 0 1 7 13 6 1 0 0 -1 0 1 3 4 2 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 2 3 2 0 0 0 0 0 0 1 1 1 0 0 0 -1 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 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 10875 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 1.060 2229859 0 1461 142 10 0.0388 0.1094 1752 0 1.060 2229618 0 1511 145 9 0.0385 0.1038 1753 0 1.065 2230482 0 1453 127 10 0.0353 0.0909 1754 0 1.059 2230143 0 1452 137 12 0.0358 0.0908 1755 0 1.066 2231205 0 1435 108 5 0.0422 0.1010 1756 0 1.062 2230715 0 1445 125 5 0.0398 0.1151 1757 0 1.065 2230692 0 1413 124 5 0.0378 0.1216 1758 0 1.070 2231023 0 1424 118 8 0.0390 0.1296 1759 0 1.072 2230632 0 1428 126 15 0.0386 0.1131 1760 0 1.069 2230420 0 1401 129 13 0.0402 0.1187 1761 0 1.061 2231260 0 1364 110 10 0.0414 0.1132 1762 0 1.072 2231037 0 1394 117 8 0.0436 0.1457 1763 0 1.067 2230874 0 1386 120 11 0.0398 0.1070 1764 0 1.065 2230344 0 1376 129 6 0.0392 0.1266 1765 0 1.070 2230563 0 1414 122 6 0.0398 0.1364 1766 0 1.076 2229990 0 1402 128 9 0.0437 0.1153 1767 0 1.082 2229918 0 1414 133 6 0.0413 0.1027 1768 0 1.066 2230623 0 1400 117 5 0.0376 0.1161 1769 0 1.077 2231185 0 1400 109 7 0.0414 0.1059 1770 0 1.079 2231032 0 1405 113 9 0.0386 0.0982 1771 0 1.067 2231127 0 1436 114 7 0.0410 0.1088 1772 0 1.079 2231030 0 1438 116 8 0.0423 0.1169 1773 0 1.078 2230085 0 1422 135 12 0.0402 0.1114 1774 0 1.083 2229358 0 1408 146 17 0.0401 0.0933 1775 0 1.077 2230048 0 1431 133 8 0.0390 0.1172 1776 0 1.073 2230345 0 1409 125 5 0.0391 0.1052 1777 0 1.090 2230357 0 1416 132 7 0.0439 0.1343 1778 0 1.088 2230650 0 1429 119 8 0.0404 0.1210 1779 0 1.078 2230297 0 1438 127 10 0.0401 0.1122 1780 0 1.071 2230303 0 1462 132 10 0.0395 0.1069 1781 0 1.088 2230576 0 1458 127 7 0.0400 0.1140 1782 0 1.079 2230192 0 1450 131 12 0.0383 0.1003 1783 0 1.081 2229887 0 1446 139 10 0.0412 0.1169 1784 0 1.083 2230201 0 1470 134 6 0.0400 0.1226 1785 0 1.096 2229432 0 1478 150 9 0.0385 0.1052 1786 0 1.088 2230189 0 1454 132 16 0.0376 0.0709 1787 0 1.086 2229572 0 1429 145 15 0.0386 0.0886 1788 0 1.083 2230723 0 1402 124 6 0.0398 0.1062 1789 0 1.082 2231238 0 1393 113 7 0.0389 0.1075 1790 0 1.085 2232350 0 1383 95 4 0.0384 0.1115 1791 0 1.090 2232095 0 1391 97 4 0.0386 0.1185 1792 0 1.083 2231012 0 1381 120 4 0.0430 0.1185 1793 0 1.081 2230788 0 1373 118 6 0.0379 0.1080 1794 0 1.089 2231268 0 1384 111 6 0.0414 0.1168 1795 0 1.090 2231863 0 1377 102 8 0.0372 0.1027 1796 0 1.095 2232181 0 1366 95 4 0.0399 0.1128 1797 0 1.097 2231576 0 1374 105 5 0.0403 0.1099 1798 0 1.088 2231201 0 1409 116 9 0.0410 0.1092 1799 0 1.090 2231141 0 1413 114 6 0.0373 0.1169 1800 0 1.104 2230863 0 1409 118 8 0.0421 0.1110 1595 OUT OF 1642 REFLECTIONS ACCEPTED FOR REFINEMENT REFINED PARAMETERS: ORIENTATION CELL STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.31 STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.03 SPACE GROUP NUMBER 20 UNIT CELL PARAMETERS 83.114 96.817 58.008 90.000 90.000 90.000 REC. CELL PARAMETERS 0.012032 0.010329 0.017239 90.000 90.000 90.000 COORDINATES OF UNIT CELL A-AXIS 65.872 11.044 49.465 COORDINATES OF UNIT CELL B-AXIS -42.309 77.885 38.954 COORDINATES OF UNIT CELL C-AXIS -24.671 -33.584 40.352 CRYSTAL ROTATION OFF FROM INITIAL ORIENTATION 0.005 0.020 0.042 shown as x,y,z components of rotation axis X angle (degrees) CRYSTAL MOSAICITY (DEGREES) 0.063 LAB COORDINATES OF ROTATION AXIS 0.999997 0.001739 -0.001819 DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001908 -0.002084 1.086953 DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 732.93 839.69 DETECTOR ORIGIN (PIXELS) AT 731.00 841.80 CRYSTAL TO DETECTOR DISTANCE (mm) 189.23 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 1595 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 436 90 121 191 178 113 140 180 141 SIGMAB (degree) 0.039 0.042 0.040 0.040 0.040 0.042 0.041 0.040 0.042 SIGMAR (degree) 0.058 0.062 0.061 0.055 0.056 0.060 0.056 0.052 0.056 ***** AVERAGE THREE-DIMENSIONAL PROFILE OF 1595 STRONG REFLECTIONS ***** 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 1 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 1 1 1 0 0 0 0 0 0 1 2 1 0 0 -1 0 0 0 1 1 1 0 0 0 0 0 1 2 3 2 1 0 0 0 0 1 5 11 6 1 0 0 0 0 1 1 2 2 0 0 0 0 0 1 3 5 3 1 0 0 -1 0 1 8 18 11 1 0 0 0 0 0 1 2 1 0 0 0 0 0 1 2 4 2 1 0 -1 0 0 1 5 11 6 1 0 -1 0 0 0 1 1 1 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 1 3 2 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 -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 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 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 3 5 2 0 0 -1 0 0 1 4 7 3 0 0 0 0 0 1 3 5 2 0 0 0 0 0 2 15 35 16 2 0 0 0 0 2 25 54 22 2 0 0 0 0 2 18 36 13 1 0 0 0 0 3 28 62 31 3 0 0 0 0 4 46100 44 3 0 0 0 0 3 33 67 27 2 0 0 0 0 1 13 32 15 1 0 0 0 0 2 20 49 21 2 0 0 0 0 1 15 33 14 1 0 0 0 0 0 2 5 3 0 0 0 0 0 1 3 6 3 0 0 0 0 0 1 2 5 3 0 0 0 0 0 0 0 1 1 0 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 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 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 7 12 4 1 0 0 0 0 1 3 3 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 2 12 21 9 1 0 0 0 0 1 4 5 2 0 0 0 0 0 1 2 2 1 0 0 0 0 0 1 6 12 6 1 0 0 0 0 1 3 4 2 1 0 0 0 0 1 2 2 1 0 0 0 0 0 1 1 3 2 0 0 0 0 0 0 1 2 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 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 0 10841 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 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 3 4 0 0 0 0 0 0 0 6 13 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 6 4 0 0 0 0 0 2 10 19 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 5 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 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 0 3 5 3 0 0 0 0 0 0 4 7 3 0 0 0 0 0 0 4 5 2 0 0 0 0 0 3 18 36 16 0 0 0 0 0 4 29 57 23 2 0 0 0 0 4 22 38 15 0 0 0 0 0 3 30 62 30 3 0 0 0 0 5 52100 44 3 0 0 0 0 4 38 65 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DEVIATION (DEGREES) OF BEAM DIVERGENCE BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.027 0.030 0.029 0.028 0.029 0.031 0.029 0.028 0.029 2 0.028 0.030 0.029 0.028 0.029 0.030 0.029 0.029 0.029 3 0.027 0.030 0.029 0.028 0.029 0.030 0.029 0.028 0.029 4 0.027 0.030 0.028 0.028 0.029 0.030 0.029 0.028 0.029 5 0.027 0.029 0.028 0.028 0.030 0.030 0.029 0.028 0.029 6 0.027 0.029 0.028 0.028 0.030 0.030 0.028 0.028 0.029 7 0.027 0.029 0.028 0.028 0.030 0.030 0.028 0.028 0.030 8 0.027 0.030 0.028 0.029 0.030 0.029 0.028 0.028 0.030 9 0.027 0.030 0.028 0.029 0.030 0.029 0.027 0.028 0.030 10 0.028 0.030 0.028 0.029 0.031 0.029 0.027 0.029 0.030 11 0.028 0.030 0.029 0.030 0.031 0.029 0.028 0.029 0.031 12 0.029 0.030 0.029 0.030 0.031 0.029 0.028 0.030 0.031 13 0.029 0.031 0.030 0.031 0.032 0.030 0.028 0.030 0.032 14 0.029 0.031 0.029 0.031 0.032 0.030 0.028 0.031 0.032 15 0.030 0.032 0.030 0.031 0.032 0.030 0.029 0.031 0.033 16 0.030 0.032 0.030 0.031 0.032 0.030 0.029 0.032 0.034 17 0.031 0.032 0.031 0.032 0.033 0.031 0.029 0.032 0.034 18 0.031 0.033 0.031 0.031 0.033 0.031 0.030 0.032 0.034 19 0.031 0.033 0.030 0.031 0.033 0.030 0.029 0.032 0.034 20 0.031 0.033 0.030 0.031 0.033 0.031 0.030 0.033 0.035 21 0.031 0.033 0.030 0.031 0.033 0.032 0.030 0.033 0.035 22 0.031 0.033 0.030 0.030 0.033 0.032 0.030 0.033 0.035 23 0.031 0.033 0.030 0.030 0.032 0.031 0.030 0.032 0.035 24 0.031 0.033 0.030 0.030 0.032 0.032 0.030 0.032 0.035 25 0.030 0.033 0.030 0.030 0.032 0.032 0.030 0.032 0.034 26 0.030 0.033 0.029 0.030 0.032 0.033 0.031 0.032 0.034 27 0.030 0.032 0.028 0.030 0.032 0.032 0.031 0.032 0.034 28 0.030 0.032 0.029 0.029 0.031 0.032 0.031 0.031 0.033 29 0.029 0.032 0.029 0.028 0.031 0.032 0.031 0.032 0.033 30 0.029 0.031 0.029 0.028 0.030 0.031 0.030 0.031 0.032 31 0.028 0.031 0.028 0.028 0.030 0.031 0.030 0.030 0.031 32 0.028 0.030 0.028 0.028 0.030 0.030 0.030 0.030 0.031 33 0.028 0.031 0.029 0.028 0.029 0.030 0.029 0.029 0.031 34 0.028 0.030 0.028 0.028 0.029 0.030 0.029 0.029 0.030 35 0.027 0.030 0.028 0.028 0.029 0.030 0.029 0.029 0.030 36 0.027 0.030 0.028 0.028 0.028 0.030 0.029 0.029 0.030 STANDARD DEVIATION (DEGREES) OF REFLECTING RANGE BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.054 0.059 0.050 0.050 0.058 0.060 0.050 0.048 0.056 2 0.053 0.057 0.048 0.050 0.060 0.060 0.050 0.049 0.055 3 0.055 0.059 0.049 0.053 0.061 0.060 0.049 0.050 0.059 4 0.054 0.057 0.047 0.052 0.061 0.058 0.048 0.050 0.060 5 0.055 0.056 0.047 0.052 0.064 0.059 0.048 0.050 0.059 6 0.055 0.055 0.046 0.053 0.064 0.060 0.048 0.051 0.060 7 0.055 0.055 0.047 0.054 0.064 0.060 0.049 0.052 0.062 8 0.056 0.056 0.046 0.051 0.065 0.058 0.048 0.053 0.062 9 0.056 0.056 0.045 0.052 0.063 0.058 0.048 0.053 0.064 10 0.056 0.055 0.045 0.052 0.067 0.060 0.050 0.055 0.065 11 0.056 0.056 0.046 0.052 0.064 0.059 0.047 0.055 0.066 12 0.057 0.057 0.045 0.052 0.065 0.060 0.049 0.057 0.068 13 0.058 0.057 0.046 0.053 0.064 0.059 0.049 0.057 0.068 14 0.057 0.055 0.046 0.053 0.063 0.060 0.050 0.057 0.066 15 0.056 0.057 0.046 0.052 0.061 0.057 0.049 0.057 0.065 16 0.057 0.055 0.046 0.051 0.060 0.059 0.050 0.057 0.064 17 0.056 0.053 0.046 0.051 0.060 0.059 0.052 0.057 0.062 18 0.055 0.053 0.046 0.051 0.059 0.058 0.051 0.056 0.061 19 0.054 0.053 0.047 0.050 0.058 0.057 0.050 0.055 0.059 20 0.053 0.052 0.046 0.049 0.057 0.056 0.050 0.054 0.057 21 0.053 0.050 0.046 0.049 0.057 0.057 0.051 0.054 0.056 22 0.053 0.053 0.047 0.050 0.058 0.057 0.049 0.052 0.055 23 0.052 0.052 0.048 0.050 0.057 0.056 0.049 0.051 0.055 24 0.053 0.052 0.048 0.051 0.058 0.059 0.051 0.053 0.056 25 0.053 0.054 0.050 0.051 0.060 0.060 0.051 0.051 0.054 26 0.054 0.055 0.050 0.051 0.060 0.060 0.051 0.051 0.056 27 0.055 0.057 0.051 0.053 0.060 0.060 0.051 0.052 0.056 28 0.055 0.059 0.052 0.052 0.061 0.062 0.052 0.052 0.056 29 0.057 0.061 0.053 0.054 0.062 0.064 0.052 0.053 0.059 30 0.057 0.063 0.054 0.053 0.061 0.064 0.053 0.052 0.058 31 0.056 0.060 0.055 0.052 0.060 0.064 0.053 0.051 0.057 32 0.056 0.060 0.055 0.051 0.058 0.064 0.054 0.050 0.056 33 0.055 0.061 0.056 0.051 0.057 0.063 0.053 0.050 0.057 34 0.055 0.059 0.055 0.051 0.056 0.063 0.053 0.050 0.054 35 0.054 0.063 0.056 0.051 0.055 0.062 0.054 0.050 0.053 36 0.054 0.060 0.058 0.052 0.054 0.061 0.053 0.049 0.052 ***** SUGGESTED VALUES FOR INPUT PARAMETERS ***** BEAM_DIVERGENCE= 0.301 BEAM_DIVERGENCE_E.S.D.= 0.030 REFLECTING_RANGE= 0.385 REFLECTING_RANGE_E.S.D.= 0.055 NUMBER OF STRONG REFLECTIONS USED FOR LEARNING REFERENCE PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 474 122 205 229 143 106 176 214 156 2 465 116 205 224 139 104 185 224 150 3 482 127 204 214 137 112 201 236 160 4 481 127 216 216 128 105 198 228 153 5 453 112 199 197 124 110 206 223 135 6 472 118 210 209 130 117 215 225 139 7 458 115 201 195 126 116 211 219 131 8 451 119 203 189 118 110 207 208 128 9 445 115 190 175 112 113 215 203 124 10 445 116 191 176 113 110 198 193 119 11 442 109 187 178 116 117 207 188 117 12 443 105 177 170 115 120 217 191 114 13 429 105 174 162 106 109 201 177 107 14 428 103 172 158 105 106 179 164 103 15 412 97 159 148 99 103 179 159 100 16 413 98 155 146 99 102 170 150 98 17 405 95 156 148 105 103 163 145 92 18 391 89 142 143 101 92 145 134 89 19 392 88 149 145 96 92 148 134 89 20 393 90 153 149 93 83 140 137 92 21 402 87 147 150 104 98 143 130 87 22 385 80 139 149 100 94 146 132 90 23 404 85 142 148 102 97 155 145 96 24 403 85 144 161 112 95 143 137 94 25 407 81 139 155 111 96 146 145 92 26 408 79 139 162 117 98 154 156 95 27 415 78 135 167 121 98 157 156 97 28 410 79 131 169 124 98 151 156 100 29 416 87 128 156 122 100 153 158 109 30 426 81 135 180 137 100 157 167 111 31 432 84 129 179 147 103 156 172 116 32 431 88 130 182 154 104 148 166 117 33 443 91 139 197 162 107 149 175 130 34 444 92 135 199 171 110 144 173 131 35 439 89 123 190 175 114 144 179 137 36 436 90 121 191 178 113 140 180 141 margin 15472 3525 5802 6302 4439 3755 6144 6281 4140 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 72 98 72 72 97 101 78 63 85 2 78 92 69 74 98 101 77 70 82 3 75 103 68 76 100 97 75 71 94 4 75 98 68 76 99 91 67 68 96 5 73 94 65 79 103 98 70 73 91 6 73 91 67 80 103 95 70 74 95 7 72 90 63 79 102 95 72 77 99 8 71 98 67 81 100 88 70 79 99 9 75 96 65 83 96 86 64 76 102 10 77 94 67 85 104 89 66 87 105 11 84 101 71 85 105 88 63 87 105 12 88 99 70 86 109 89 71 89 111 13 90 102 74 90 107 93 68 88 109 14 91 98 73 88 106 91 74 94 109 15 93 106 77 86 101 86 76 92 110 16 96 105 80 84 102 96 73 93 112 17 98 102 82 91 108 99 78 92 111 18 98 103 81 86 105 96 77 90 109 19 91 101 81 84 104 91 76 89 104 20 91 103 78 80 99 93 77 92 104 21 92 100 77 79 99 96 82 92 107 22 91 103 76 79 99 97 79 91 103 23 89 101 78 80 95 93 78 85 105 24 89 102 76 79 95 96 83 91 107 25 90 104 80 80 94 98 87 91 103 26 86 104 78 79 93 101 85 87 102 27 85 104 71 79 95 105 88 92 103 28 87 104 79 72 91 105 88 90 100 29 91 108 78 74 95 106 92 94 101 30 85 105 81 71 88 102 86 84 101 31 81 103 82 72 90 103 88 82 97 32 80 104 81 70 88 101 83 82 97 33 80 105 84 70 79 101 80 76 95 34 81 101 81 70 83 103 82 72 89 35 76 103 83 72 82 100 84 72 84 36 74 99 87 76 73 98 82 69 82 margin 99 115 100 101 120 113 97 105 123 MINIMUM INTEGRATION VOLUME IS 63 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 0.99 0.97 0.98 0.99 0.99 0.99 0.99 0.99 2 1.00 0.99 0.97 0.99 0.99 0.99 0.99 0.99 0.99 3 1.00 0.99 0.98 0.99 0.99 0.99 0.99 0.99 0.99 4 1.00 0.99 0.97 0.99 0.99 0.99 0.99 0.99 0.99 5 1.00 0.99 0.97 0.99 0.99 0.99 0.99 0.99 0.99 6 1.00 0.99 0.97 0.99 0.99 0.98 0.99 0.99 0.99 7 1.00 0.99 0.97 0.99 0.99 0.98 0.99 0.99 0.99 8 1.00 0.98 0.96 0.99 0.99 0.99 0.98 0.99 0.99 9 1.00 0.98 0.97 0.99 0.99 0.98 0.98 0.99 0.99 10 1.00 0.98 0.97 0.99 0.98 0.98 0.98 0.99 0.99 11 1.00 0.98 0.97 0.99 0.98 0.98 0.98 0.99 0.99 12 1.00 0.98 0.97 0.99 0.98 0.98 0.98 0.99 0.98 13 1.00 0.98 0.97 0.99 0.97 0.98 0.98 0.99 0.98 14 1.00 0.98 0.97 0.99 0.97 0.97 0.98 0.99 0.98 15 1.00 0.98 0.97 0.99 0.97 0.98 0.98 0.98 0.97 16 1.00 0.98 0.97 0.99 0.98 0.98 0.99 0.97 0.97 17 1.00 0.97 0.97 0.99 0.98 0.98 0.98 0.97 0.96 18 1.00 0.97 0.97 0.99 0.98 0.98 0.98 0.96 0.96 19 1.00 0.97 0.96 0.98 0.98 0.99 0.99 0.97 0.96 20 1.00 0.98 0.96 0.98 0.99 0.99 0.98 0.96 0.95 21 1.00 0.98 0.96 0.99 0.99 0.98 0.99 0.97 0.96 22 1.00 0.98 0.96 0.98 0.99 0.98 0.99 0.97 0.96 23 1.00 0.98 0.96 0.98 0.99 0.98 0.99 0.98 0.96 24 1.00 0.98 0.96 0.99 0.99 0.97 0.98 0.97 0.94 25 1.00 0.99 0.97 0.99 0.99 0.98 0.99 0.97 0.96 26 1.00 0.99 0.97 0.99 0.99 0.97 0.97 0.96 0.95 27 1.00 0.99 0.98 0.99 0.98 0.98 0.97 0.97 0.96 28 1.00 0.99 0.98 0.99 0.99 0.97 0.96 0.96 0.96 29 1.00 0.99 0.98 0.99 0.98 0.97 0.95 0.95 0.96 30 1.00 0.99 0.99 0.99 0.98 0.98 0.96 0.96 0.97 31 1.00 0.99 0.99 0.99 0.97 0.98 0.96 0.95 0.97 32 1.00 0.99 0.99 0.99 0.98 0.98 0.97 0.96 0.98 33 1.00 0.99 0.99 0.99 0.98 0.98 0.98 0.96 0.98 34 1.00 0.99 0.99 0.99 0.98 0.98 0.98 0.97 0.99 35 1.00 0.99 1.00 0.99 0.98 0.99 0.98 0.97 0.98 36 1.00 0.99 0.99 0.99 0.99 0.98 0.99 0.97 0.98 margin 1.00 0.99 0.99 1.00 0.99 0.99 0.99 0.99 0.99 CORRELATIONS BETWEEN REFERENCE PROFILES WITH RUN-AVERAGED PROFILES BATCH- PROFILE NUMBER NUMBER 1 2 3 4 5 6 7 8 9 1 0.99 0.98 0.98 0.97 0.96 0.98 0.99 0.97 0.95 2 0.99 0.99 0.98 0.97 0.97 0.99 0.99 0.98 0.96 3 0.99 0.99 0.99 0.98 0.97 0.99 0.99 0.97 0.96 4 0.99 0.99 0.99 0.98 0.98 0.99 0.99 0.97 0.96 5 1.00 0.99 0.99 0.99 0.98 0.99 0.99 0.98 0.97 6 0.99 0.99 0.99 0.99 0.98 0.99 0.99 0.98 0.97 7 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.97 8 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.98 9 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.98 10 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.98 11 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.98 12 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.98 13 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.98 14 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 15 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 16 1.00 0.99 0.99 0.99 0.99 1.00 0.99 0.98 0.98 17 1.00 0.99 0.99 1.00 0.99 0.99 0.99 0.98 0.98 18 1.00 0.99 1.00 1.00 0.99 0.99 0.98 0.97 0.97 19 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.97 0.96 20 0.99 0.98 0.99 0.99 0.99 0.99 0.97 0.96 0.95 21 0.99 0.99 1.00 0.99 0.99 0.98 0.98 0.97 0.96 22 0.99 0.98 0.99 0.99 0.99 0.99 0.99 0.97 0.96 23 0.99 0.98 0.99 0.99 0.99 0.99 0.99 0.98 0.96 24 0.99 0.98 0.99 0.99 0.98 0.98 0.99 0.98 0.96 25 0.99 0.98 0.99 0.99 0.98 0.99 0.99 0.98 0.97 26 0.99 0.98 0.99 0.99 0.97 0.98 0.99 0.98 0.96 27 0.99 0.98 0.99 0.99 0.97 0.99 1.00 0.99 0.97 28 1.00 0.98 0.99 0.99 0.99 0.99 0.99 0.99 0.98 29 1.00 0.98 0.97 0.98 0.98 0.98 0.98 0.99 0.98 30 1.00 0.99 0.98 0.99 0.99 0.99 0.98 0.99 0.99 31 1.00 0.99 0.98 0.98 0.98 0.98 0.98 0.99 0.99 32 1.00 0.99 0.99 0.98 0.98 0.98 0.98 0.99 0.99 33 1.00 0.99 0.98 0.99 0.98 0.98 0.99 0.99 0.99 34 1.00 0.99 0.99 0.99 0.98 0.98 0.99 0.99 0.98 35 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.98 36 1.00 0.99 0.98 0.99 0.99 0.99 0.99 0.99 0.97 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 -0.237 0.044 -12. 2840 -1... 0 -0.168 0.055 -3. 101960 0... 1 0.195 0.072 4. 141098 1... 2 0.387 0.110 14. 26541 2... 3 0.580 0.098 27. 11653 3... 6 0.715 0.090 51. 18301 6... 9 0.773 0.080 101. 9688 9...12 0.774 0.084 161. 6245 12...15 0.763 0.090 231. 4550 15...18 0.753 0.093 316. 3651 18...21 0.739 0.097 416. 3050 21...24 0.729 0.097 537. 2531 24...27 0.720 0.099 678. 2200 27...30 0.712 0.102 852. 1783 30...33 0.700 0.101 1034. 1347 33...36 0.690 0.102 1284. 1118 36...39 0.695 0.110 1398. 689 39...42 0.658 0.108 1728. 575 42...45 0.635 0.103 2119. 395 45...48 0.632 0.108 2677. 164 48...51 0.612 0.103 5763. 55 340434 REFLECTIONS SAVED ON FILE "INTEGRATE.HKL" Time spent in the multi-tasking/processing part of INTEGRATE job # cpu-time wall-clock time (sec) 1 70.6 19.6 2 70.5 20.3 3 69.7 21.4 4 69.0 19.6 5 69.3 20.6 6 70.1 21.1 Time spent in the final, sequential part of INTEGRATE cpu-time wall-clock time (sec) 2.7 3.3 total cpu time used 421.9 sec total elapsed wall-clock time 24.6 sec