reading from a file: /net/data/d6/HTP2002/group1/peak1_001.x reading from a file: /net/data/d6/HTP2002/group1/peak1_002.x reading from a file: /net/data/d6/HTP2002/group1/peak1_003.x reading from a file: /net/data/d6/HTP2002/group1/peak1_004.x reading from a file: /net/data/d6/HTP2002/group1/peak1_005.x reading from a file: /net/data/d6/HTP2002/group1/peak1_006.x reading from a file: /net/data/d6/HTP2002/group1/peak1_007.x reading from a file: /net/data/d6/HTP2002/group1/peak1_008.x reading from a file: /net/data/d6/HTP2002/group1/peak1_009.x reading from a file: /net/data/d6/HTP2002/group1/peak1_010.x reading from a file: /net/data/d6/HTP2002/group1/peak1_011.x reading from a file: /net/data/d6/HTP2002/group1/peak1_012.x reading from a file: /net/data/d6/HTP2002/group1/peak1_013.x reading from a file: /net/data/d6/HTP2002/group1/peak1_014.x reading from a file: /net/data/d6/HTP2002/group1/peak1_015.x reading from a file: /net/data/d6/HTP2002/group1/peak1_016.x reading from a file: /net/data/d6/HTP2002/group1/peak1_017.x reading from a file: /net/data/d6/HTP2002/group1/peak1_018.x reading from a file: /net/data/d6/HTP2002/group1/peak1_019.x reading from a file: /net/data/d6/HTP2002/group1/peak1_020.x reading from a file: /net/data/d6/HTP2002/group1/peak1_021.x reading from a file: /net/data/d6/HTP2002/group1/peak1_022.x reading from a file: /net/data/d6/HTP2002/group1/peak1_023.x reading from a file: /net/data/d6/HTP2002/group1/peak1_024.x reading from a file: /net/data/d6/HTP2002/group1/peak1_025.x reading from a file: /net/data/d6/HTP2002/group1/peak1_026.x reading from a file: /net/data/d6/HTP2002/group1/peak1_027.x reading from a file: /net/data/d6/HTP2002/group1/peak1_028.x reading from a file: /net/data/d6/HTP2002/group1/peak1_029.x reading from a file: /net/data/d6/HTP2002/group1/peak1_030.x reading from a file: /net/data/d6/HTP2002/group1/peak1_031.x reading from a file: /net/data/d6/HTP2002/group1/peak1_032.x reading from a file: /net/data/d6/HTP2002/group1/peak1_033.x reading from a file: /net/data/d6/HTP2002/group1/peak1_034.x reading from a file: /net/data/d6/HTP2002/group1/peak1_035.x reading from a file: /net/data/d6/HTP2002/group1/peak1_036.x reading from a file: /net/data/d6/HTP2002/group1/peak1_037.x reading from a file: /net/data/d6/HTP2002/group1/peak1_038.x reading from a file: /net/data/d6/HTP2002/group1/peak1_039.x reading from a file: /net/data/d6/HTP2002/group1/peak1_040.x reading from a file: /net/data/d6/HTP2002/group1/peak1_041.x reading from a file: /net/data/d6/HTP2002/group1/peak1_042.x reading from a file: /net/data/d6/HTP2002/group1/peak1_043.x reading from a file: /net/data/d6/HTP2002/group1/peak1_044.x reading from a file: /net/data/d6/HTP2002/group1/peak1_045.x reading from a file: /net/data/d6/HTP2002/group1/peak1_046.x reading from a file: /net/data/d6/HTP2002/group1/peak1_047.x reading from a file: /net/data/d6/HTP2002/group1/peak1_048.x reading from a file: /net/data/d6/HTP2002/group1/peak1_049.x reading from a file: /net/data/d6/HTP2002/group1/peak1_050.x reading from a file: /net/data/d6/HTP2002/group1/peak1_051.x reading from a file: /net/data/d6/HTP2002/group1/peak1_052.x reading from a file: /net/data/d6/HTP2002/group1/peak1_053.x reading from a file: /net/data/d6/HTP2002/group1/peak1_054.x reading from a file: /net/data/d6/HTP2002/group1/peak1_055.x reading from a file: /net/data/d6/HTP2002/group1/peak1_056.x reading from a file: /net/data/d6/HTP2002/group1/peak1_057.x reading from a file: /net/data/d6/HTP2002/group1/peak1_058.x reading from a file: /net/data/d6/HTP2002/group1/peak1_059.x reading from a file: /net/data/d6/HTP2002/group1/peak1_060.x reading from a file: /net/data/d6/HTP2002/group1/peak1_061.x reading from a file: /net/data/d6/HTP2002/group1/peak1_062.x reading from a file: /net/data/d6/HTP2002/group1/peak1_063.x reading from a file: /net/data/d6/HTP2002/group1/peak1_064.x reading from a file: /net/data/d6/HTP2002/group1/peak1_065.x reading from a file: /net/data/d6/HTP2002/group1/peak1_066.x reading from a file: /net/data/d6/HTP2002/group1/peak1_067.x reading from a file: /net/data/d6/HTP2002/group1/peak1_068.x reading from a file: /net/data/d6/HTP2002/group1/peak1_069.x reading from a file: /net/data/d6/HTP2002/group1/peak1_070.x reading from a file: /net/data/d6/HTP2002/group1/peak1_071.x reading from a file: /net/data/d6/HTP2002/group1/peak1_072.x reading from a file: /net/data/d6/HTP2002/group1/peak1_073.x reading from a file: /net/data/d6/HTP2002/group1/peak1_074.x reading from a file: /net/data/d6/HTP2002/group1/peak1_075.x reading from a file: /net/data/d6/HTP2002/group1/peak1_076.x reading from a file: /net/data/d6/HTP2002/group1/peak1_077.x reading from a file: /net/data/d6/HTP2002/group1/peak1_078.x reading from a file: /net/data/d6/HTP2002/group1/peak1_079.x reading from a file: /net/data/d6/HTP2002/group1/peak1_080.x reading from a file: /net/data/d6/HTP2002/group1/peak1_081.x reading from a file: /net/data/d6/HTP2002/group1/peak1_082.x reading from a file: /net/data/d6/HTP2002/group1/peak1_083.x reading from a file: /net/data/d6/HTP2002/group1/peak1_084.x reading from a file: /net/data/d6/HTP2002/group1/peak1_085.x reading from a file: /net/data/d6/HTP2002/group1/peak1_086.x reading from a file: /net/data/d6/HTP2002/group1/peak1_087.x reading from a file: /net/data/d6/HTP2002/group1/peak1_088.x reading from a file: /net/data/d6/HTP2002/group1/peak1_089.x reading from a file: /net/data/d6/HTP2002/group1/peak1_090.x reading from a file: /net/data/d6/HTP2002/group1/peak1_091.x reading from a file: /net/data/d6/HTP2002/group1/peak1_092.x reading from a file: /net/data/d6/HTP2002/group1/peak1_093.x reading from a file: /net/data/d6/HTP2002/group1/peak1_094.x reading from a file: /net/data/d6/HTP2002/group1/peak1_095.x reading from a file: /net/data/d6/HTP2002/group1/peak1_096.x reading from a file: /net/data/d6/HTP2002/group1/peak1_097.x reading from a file: /net/data/d6/HTP2002/group1/peak1_098.x reading from a file: /net/data/d6/HTP2002/group1/peak1_099.x reading from a file: /net/data/d6/HTP2002/group1/peak1_100.x reading from a file: /net/data/d6/HTP2002/group1/peak1_101.x reading from a file: /net/data/d6/HTP2002/group1/peak1_102.x reading from a file: /net/data/d6/HTP2002/group1/peak1_103.x reading from a file: /net/data/d6/HTP2002/group1/peak1_104.x reading from a file: /net/data/d6/HTP2002/group1/peak1_105.x reading from a file: /net/data/d6/HTP2002/group1/peak1_106.x reading from a file: /net/data/d6/HTP2002/group1/peak1_107.x reading from a file: /net/data/d6/HTP2002/group1/peak1_108.x .... IP fitted, no o 270 1.3999 1.00 0 12 134 5 0 0 3154 0 IP fitted, no o 271 1.4044 0.90 0 17 92 8 0 1 3216 0 IP fitted, no o 272 1.3734 0.95 0 19 94 6 0 1 3200 0 IP fitted, no o 273 1.3839 0.85 0 0 110 0 0 1 3178 0 IP fitted, no o 274 1.3807 0.87 0 0 102 0 0 0 3215 0 IP fitted, no o 275 1.3895 1.02 0 1 148 0 0 0 3255 0 Summary of reflection intensities and R-factors by batch number All data Linear Batch # obs # obs > 1 N. Chi**2 R-fac 1 1143 1142 7.7 1.678 0.094 2 2944 2944 7.0 2.382 0.106 3 3128 3126 7.5 2.018 0.103 4 3074 3073 7.5 1.910 0.105 5 3194 3192 7.5 2.206 0.109 6 3063 3062 7.3 2.251 0.111 7 3225 3220 7.7 2.160 0.101 8 3083 3081 7.3 2.145 0.108 9 3147 3146 7.7 2.269 0.102 10 3183 3181 7.6 2.201 0.105 11 3122 3117 7.5 2.420 0.111 12 3188 3185 7.6 2.078 0.103 13 3139 3138 7.8 2.313 0.104 14 3104 3103 7.6 2.199 0.101 15 3171 3168 7.5 2.344 0.106 16 3067 3065 7.7 1.973 0.098 17 3131 3129 7.7 2.133 0.107 18 3149 3145 7.8 2.035 0.103 19 3058 3058 7.7 2.109 0.100 20 3117 3115 7.8 2.238 0.099 21 3161 3159 7.7 2.034 0.101 22 3164 3164 7.8 2.289 0.103 23 3161 3159 7.8 2.074 0.102 24 3134 3133 7.9 2.179 0.100 25 3183 3183 7.9 2.259 0.102 26 3078 3075 7.8 2.126 0.102 27 3085 3085 7.7 2.374 0.102 28 3110 3107 7.9 2.042 0.098 29 3088 3087 8.0 2.285 0.102 30 3202 3202 7.9 2.002 0.099 31 3241 3239 8.0 2.059 0.102 32 3112 3112 7.7 2.252 0.106 33 3098 3096 7.7 2.095 0.101 34 3069 3067 8.2 1.990 0.097 35 3120 3119 8.1 2.259 0.104 36 3212 3211 8.0 2.141 0.100 37 3134 3131 7.9 2.252 0.105 38 3111 3111 8.0 2.018 0.102 39 3069 3067 8.3 2.294 0.101 40 3136 3136 8.1 2.124 0.099 41 3214 3213 8.0 2.060 0.100 42 3177 3175 8.3 2.063 0.097 43 3089 3089 8.2 2.175 0.101 44 3042 3040 8.1 2.102 0.102 45 3213 3213 8.0 2.284 0.101 46 3151 3148 8.3 2.092 0.100 47 3127 3125 8.3 2.572 0.103 48 3087 3086 8.2 2.351 0.099 49 3218 3216 8.5 2.233 0.100 50 3136 3136 8.0 2.124 0.097 51 3016 3015 8.2 2.280 0.102 52 3197 3196 8.4 2.165 0.095 53 3229 3225 8.3 2.474 0.104 54 3041 3040 8.4 2.275 0.101 55 3094 3094 8.2 2.419 0.098 56 3241 3240 8.2 2.262 0.105 57 3075 3072 8.4 2.014 0.098 58 3152 3152 8.7 2.120 0.098 59 3196 3196 8.2 2.208 0.101 60 3102 3098 8.6 2.252 0.100 61 3143 3143 8.3 2.335 0.101 62 3186 3185 8.3 1.993 0.093 63 3114 3111 8.6 2.456 0.096 64 3172 3170 8.2 2.149 0.100 65 3106 3105 8.5 2.154 0.097 66 3084 3084 8.5 2.244 0.091 67 3220 3219 8.5 2.367 0.099 68 3147 3146 8.5 2.177 0.099 69 3099 3099 8.4 2.229 0.098 70 3180 3180 8.6 2.294 0.096 71 3110 3110 8.5 2.295 0.099 72 3146 3146 8.3 2.286 0.100 73 3134 3133 8.5 2.014 0.091 74 3173 3171 8.7 2.234 0.094 75 3139 3138 8.2 2.118 0.100 76 3169 3160 8.7 2.125 0.092 77 3104 3101 8.2 2.172 0.102 78 3147 3146 8.4 1.989 0.097 79 3166 3165 8.4 2.197 0.100 80 3101 3100 8.4 2.011 0.097 81 3133 3132 8.4 2.042 0.097 82 3123 3122 8.7 2.116 0.092 83 3118 3117 8.2 2.100 0.101 84 3145 3145 8.4 2.144 0.096 85 3102 3102 8.4 2.300 0.099 86 3119 3119 8.2 2.236 0.099 87 3123 3123 8.4 2.347 0.102 88 3167 3167 8.4 2.043 0.097 89 3077 3077 8.4 2.131 0.097 90 3135 3135 8.4 2.253 0.101 91 3124 3124 8.4 2.317 0.101 92 3106 3106 8.5 2.127 0.099 93 3140 3139 8.4 2.433 0.102 94 3130 3130 8.3 2.216 0.100 95 3110 3110 8.3 2.365 0.100 96 3119 3119 8.2 2.319 0.102 97 3163 3163 8.3 2.371 0.099 98 3069 3069 8.4 3.007 0.100 99 3128 3128 8.2 2.355 0.101 100 3181 3181 8.2 2.346 0.099 101 3135 3135 8.3 2.438 0.102 102 3138 3138 8.3 2.353 0.102 103 3085 3085 8.3 2.182 0.100 104 3139 3139 8.5 2.141 0.095 105 3150 3150 8.2 2.292 0.104 106 3119 3119 8.3 2.563 0.102 107 3091 3091 8.4 2.456 0.101 108 3148 3148 8.2 2.292 0.103 109 3127 3126 8.3 2.673 0.104 110 3121 3121 8.2 2.399 0.101 111 3094 3093 8.0 1.988 0.104 112 3112 3110 7.8 2.203 0.106 113 3181 3180 8.3 2.277 0.101 114 3126 3126 8.0 2.281 0.102 115 3111 3111 8.2 2.185 0.100 116 3132 3132 8.0 2.146 0.100 117 3121 3121 8.1 2.219 0.102 118 3132 3132 8.3 2.268 0.099 119 3080 3080 7.9 2.265 0.102 120 3183 3183 8.1 2.212 0.103 121 3085 3085 7.9 2.253 0.104 122 3133 3133 8.0 2.075 0.102 123 3166 3165 7.9 2.362 0.101 124 3121 3120 7.9 2.166 0.099 125 3082 3080 8.0 2.326 0.105 126 3124 3122 8.0 2.137 0.102 127 3113 3110 8.0 2.202 0.100 128 3098 3094 7.9 2.162 0.100 129 3181 3179 7.9 2.208 0.100 130 3099 3097 8.0 2.179 0.103 131 3112 3110 8.1 2.058 0.101 132 3045 3044 7.7 2.045 0.099 133 3157 3155 7.9 2.443 0.101 134 3089 3088 8.0 2.044 0.100 135 3084 3084 7.6 2.073 0.107 136 3112 3112 7.7 2.209 0.100 137 3172 3172 7.9 2.253 0.103 138 3040 3040 7.9 2.148 0.099 139 3124 3123 7.9 2.012 0.096 140 3138 3137 8.2 2.220 0.100 141 3055 3055 7.9 1.964 0.097 142 3115 3114 7.7 2.048 0.103 143 3130 3130 7.9 2.197 0.099 144 3092 3092 7.8 2.171 0.101 145 3077 3076 7.7 2.246 0.102 146 3066 3065 8.0 2.251 0.098 147 3097 3097 7.7 2.036 0.101 148 3099 3099 7.8 2.152 0.101 149 3070 3070 7.9 2.016 0.096 150 3138 3138 7.9 2.156 0.101 151 3051 3049 7.8 2.028 0.100 152 3099 3099 7.7 2.068 0.101 153 3063 3062 7.7 2.023 0.098 154 3102 3102 7.7 2.200 0.100 155 3097 3096 7.9 2.307 0.099 156 3090 3090 7.8 2.118 0.098 157 3079 3078 7.8 2.180 0.100 158 3054 3051 7.8 2.300 0.097 159 3072 3071 7.9 2.287 0.102 160 3125 3125 7.6 2.140 0.105 161 3113 3113 7.8 2.096 0.093 162 3076 3075 7.5 2.080 0.099 163 3138 3138 7.8 2.151 0.101 164 3050 3049 7.8 2.130 0.100 165 3162 3162 7.9 2.029 0.101 166 3049 3048 7.6 1.928 0.095 167 3113 3113 7.9 2.146 0.102 168 3062 3062 7.6 2.161 0.103 169 3108 3107 7.8 2.049 0.105 170 3129 3129 8.0 2.049 0.095 171 3044 3043 7.5 2.030 0.102 172 3100 3100 7.7 2.161 0.100 173 3072 3071 7.8 1.890 0.097 174 3130 3130 7.7 1.785 0.095 175 3118 3118 7.7 1.874 0.098 176 3107 3106 7.9 2.001 0.096 177 3033 3032 7.8 2.085 0.099 178 3159 3158 7.9 2.103 0.096 179 3120 3120 7.9 2.117 0.098 180 3149 3149 7.7 1.992 0.095 181 3057 3056 7.8 2.067 0.096 182 3076 3075 7.9 2.089 0.096 183 3135 3135 7.8 1.747 0.095 184 3072 3072 7.7 2.092 0.103 185 3110 3110 7.8 2.097 0.095 186 3112 3112 7.6 1.917 0.097 187 3095 3095 7.7 2.115 0.101 188 3107 3107 8.0 2.003 0.095 189 3118 3118 7.7 2.019 0.100 190 3190 3190 8.1 2.183 0.097 191 3039 3039 7.7 2.112 0.100 192 3095 3095 7.9 1.897 0.096 193 3131 3131 7.9 2.036 0.097 194 3113 3113 7.8 2.426 0.102 195 3076 3076 7.8 2.110 0.103 196 3052 3052 7.7 2.258 0.100 197 3064 3064 8.0 1.940 0.096 198 3048 3048 7.6 2.098 0.099 199 2702 2702 7.6 2.026 0.094 200 422 422 8.0 2.182 0.094 201 1039 1031 8.3 1.837 0.096 202 3027 3022 8.4 2.056 0.089 203 3086 3086 8.3 2.151 0.088 204 3112 3112 8.6 2.164 0.095 205 3105 3105 8.2 2.085 0.096 206 3130 3130 8.6 2.103 0.090 207 3127 3126 8.3 2.032 0.092 208 3101 3099 8.4 2.023 0.093 209 3182 3182 8.3 2.167 0.093 210 3056 3056 8.6 2.073 0.097 211 3175 3175 8.5 2.051 0.093 212 3131 3131 8.5 2.170 0.095 213 3104 3104 8.6 2.023 0.093 214 3203 3202 8.6 2.182 0.088 215 3143 3143 8.5 2.142 0.095 216 3153 3153 8.6 2.302 0.099 217 3152 3152 8.4 2.011 0.092 218 3136 3135 8.4 1.920 0.094 219 3116 3116 8.6 1.933 0.091 220 3150 3150 8.4 2.043 0.092 221 3101 3101 8.5 2.218 0.092 222 3022 3021 8.4 2.336 0.095 223 3124 3124 8.4 2.049 0.093 224 3182 3182 8.3 1.993 0.095 225 3185 3185 8.4 2.233 0.096 226 3146 3144 8.4 2.159 0.095 227 3135 3134 8.6 2.111 0.092 228 3102 3100 8.3 2.022 0.095 229 3154 3153 8.2 2.110 0.098 230 3088 3086 8.3 2.227 0.097 231 3182 3182 8.3 2.053 0.095 232 3171 3169 8.3 2.340 0.099 233 3174 3172 8.3 2.419 0.096 234 3065 3065 8.4 2.274 0.099 235 3081 3079 8.2 2.143 0.100 236 3167 3166 8.4 2.081 0.096 237 3177 3177 8.3 2.048 0.096 238 3163 3163 8.2 2.257 0.101 239 3056 3056 8.1 2.295 0.103 240 3076 3076 8.6 2.165 0.091 241 3213 3212 8.2 2.284 0.101 242 3156 3156 8.2 2.140 0.098 243 3125 3125 8.2 2.214 0.097 244 3026 3026 8.3 2.351 0.099 245 3210 3210 8.3 2.246 0.097 246 3156 3156 8.3 2.167 0.098 247 3119 3119 8.4 2.140 0.096 248 3042 3041 8.3 2.351 0.102 249 3235 3234 8.1 2.021 0.102 250 3142 3142 8.2 2.140 0.098 251 3087 3086 8.1 2.262 0.102 252 3140 3139 7.8 1.933 0.101 253 3134 3133 8.1 2.307 0.101 254 3069 3069 8.3 2.336 0.101 255 3135 3135 8.1 2.306 0.103 256 3247 3247 7.9 2.290 0.107 257 3057 3057 8.4 2.181 0.102 258 3149 3149 8.1 2.071 0.101 259 3139 3139 7.9 2.224 0.101 260 3064 3064 8.2 2.241 0.100 261 3162 3162 8.0 2.282 0.099 262 3154 3154 8.2 1.990 0.099 263 3040 3040 8.1 2.144 0.100 264 3188 3187 7.8 2.210 0.099 265 3118 3117 8.1 2.134 0.103 266 3151 3151 8.0 2.075 0.100 267 3148 3148 7.8 2.183 0.105 268 3067 3067 7.8 2.209 0.101 269 3095 3095 7.9 2.258 0.104 270 3165 3165 7.8 2.204 0.105 271 3089 3089 7.9 2.206 0.105 272 3092 3092 7.7 2.101 0.104 273 3082 3082 7.7 2.155 0.102 274 2877 2877 7.5 1.909 0.103 275 817 816 7.9 2.235 0.102 All films 848533 848312 8.1 2.170 0.099 Shell Summary of observation redundancies by shells: Lower Upper No. of reflections with given No. of observations limit limit 0 1 2 3 4 5-6 7-8 9-12 13-19 >19 total 50.00 3.36 220 34 75 44 139 178 522 940 3726 1031 6689 3.36 2.67 54 2 24 18 95 112 288 917 4184 835 6475 2.67 2.33 30 1 7 1 60 169 187 989 4551 454 6419 2.33 2.12 14 1 5 2 35 187 140 1070 4662 275 6377 2.12 1.97 7 0 1 1 15 212 103 1118 4752 161 6363 1.97 1.85 1 1 3 0 5 216 134 978 4773 225 6335 1.85 1.76 0 1 7 4 24 242 320 1679 3967 83 6327 1.76 1.68 0 4 27 52 251 436 1885 2857 812 1 6325 1.68 1.62 54 29 109 209 825 1348 2751 841 116 1 6229 1.62 1.56 376 148 431 578 1798 1456 1269 184 23 4 5891 All hkl 756 221 689 909 3247 4556 7599 11573 31566 3070 63430 Shell Summary of observation redundancies: Lower Upper % of reflections with given No. of observations limit limit 0 1 2 3 4 5-6 7-8 9-12 13-19 >19 total 50.00 3.36 3.2 0.5 1.1 0.6 2.0 2.6 7.6 13.6 53.9 14.9 96.8 3.36 2.67 0.8 0.0 0.4 0.3 1.5 1.7 4.4 14.0 64.1 12.8 99.2 2.67 2.33 0.5 0.0 0.1 0.0 0.9 2.6 2.9 15.3 70.6 7.0 99.5 2.33 2.12 0.2 0.0 0.1 0.0 0.5 2.9 2.2 16.7 72.9 4.3 99.8 2.12 1.97 0.1 0.0 0.0 0.0 0.2 3.3 1.6 17.6 74.6 2.5 99.9 1.97 1.85 0.0 0.0 0.0 0.0 0.1 3.4 2.1 15.4 75.3 3.6 100.0 1.85 1.76 0.0 0.0 0.1 0.1 0.4 3.8 5.1 26.5 62.7 1.3 100.0 1.76 1.68 0.0 0.1 0.4 0.8 4.0 6.9 29.8 45.2 12.8 0.0 100.0 1.68 1.62 0.9 0.5 1.7 3.3 13.1 21.5 43.8 13.4 1.8 0.0 99.1 1.62 1.56 6.0 2.4 6.9 9.2 28.7 23.2 20.2 2.9 0.4 0.1 94.0 All hkl 1.2 0.3 1.1 1.4 5.1 7.1 11.8 18.0 49.2 4.8 98.8 Shell I/Sigma in resolution shells: Lower Upper No. of reflections with I / Sigma less than limit limit 0 1 2 3 5 10 20 >20 total 50.00 3.36 2 9 16 24 44 130 375 6314 6689 3.36 2.67 15 53 88 135 227 474 972 5503 6475 2.67 2.33 55 121 194 298 465 875 1769 4650 6419 2.33 2.12 77 184 310 456 716 1303 2533 3844 6377 2.12 1.97 123 297 524 761 1154 2077 3624 2739 6363 1.97 1.85 184 480 814 1122 1747 2948 4661 1674 6335 1.85 1.76 352 893 1433 1912 2726 4194 5699 628 6327 1.76 1.68 513 1397 2248 2953 4003 5462 6224 101 6325 1.68 1.62 703 1906 3016 3879 4977 5963 6215 14 6229 1.62 1.56 950 2548 3793 4555 5326 5815 5886 5 5891 All hkl 2974 7888 12436 16095 21385 29241 37958 25472 63430 Shell I/Sigma in resolution shells: Lower Upper % of of reflections with I / Sigma less than limit limit 0 1 2 3 5 10 20 >20 total 50.00 3.36 0.0 0.1 0.2 0.3 0.6 1.9 5.4 91.4 96.8 3.36 2.67 0.2 0.8 1.3 2.1 3.5 7.3 14.9 84.3 99.2 2.67 2.33 0.9 1.9 3.0 4.6 7.2 13.6 27.4 72.1 99.5 2.33 2.12 1.2 2.9 4.9 7.1 11.2 20.4 39.6 60.1 99.8 2.12 1.97 1.9 4.7 8.2 11.9 18.1 32.6 56.9 43.0 99.9 1.97 1.85 2.9 7.6 12.8 17.7 27.6 46.5 73.6 26.4 100.0 1.85 1.76 5.6 14.1 22.6 30.2 43.1 66.3 90.1 9.9 100.0 1.76 1.68 8.1 22.1 35.5 46.7 63.3 86.4 98.4 1.6 100.0 1.68 1.62 11.2 30.3 48.0 61.7 79.2 94.9 98.9 0.2 99.1 1.62 1.56 15.2 40.7 60.5 72.7 85.0 92.8 93.9 0.1 94.0 All hkl 4.6 12.3 19.4 25.1 33.3 45.6 59.1 39.7 98.8 Summary of reflections intensities and R-factors by intensity bins R linear = SUM ( ABS(I - )) / SUM (I) R square = SUM ( (I - ) ** 2) / SUM (I ** 2) Chi**2 = SUM ( (I - ) ** 2) / (Error ** 2 * N / (N-1) ) ) In all sums single measurements are excluded Number Average Average Norm. Linear Square nonunf I error stat. Chi**2 R-fac R-fac 24216 -56.5 331.9 331.9 0.516 0.000 0.000 0.000 42144 57.0 326.7 326.7 0.538 0.000 0.000 0.000 43982 153.9 331.7 331.7 0.572 0.000 0.000 0.000 71728 303.1 339.0 338.9 0.636 0.679 0.883 0.000 98657 597.8 350.8 350.3 0.791 0.398 0.574 0.000 114673 1182.7 377.2 375.5 1.125 0.257 0.338 0.000 114324 2357.9 433.2 427.4 1.779 0.183 0.250 0.000 102245 4691.1 546.8 528.4 2.665 0.141 0.198 0.000 84246 9246.0 767.2 715.1 3.367 0.113 0.155 0.000 60919 18328.6 1186.9 1051.4 4.113 0.097 0.134 0.000 41660 36590.7 1975.2 1641.7 4.461 0.085 0.114 0.000 28461 72307.0 3414.4 2634.4 4.254 0.071 0.095 0.000 15469 140957.7 6017.5 4272.3 3.751 0.060 0.081 0.000 4850 267775.1 10539.8 6765.1 3.503 0.052 0.070 0.000 653 516422.2 18710.5 10087.6 4.699 0.057 0.075 0.000 81 1007725.4 33909.8 14345.2 4.039 0.054 0.064 0.000 4 2067472.0 69997.3 21447.2 9.152 0.086 0.101 0.000 Summary of reflections intensities and R-factors by shells R linear = SUM ( ABS(I - )) / SUM (I) R square = SUM ( (I - ) ** 2) / SUM (I ** 2) Chi**2 = SUM ( (I - ) ** 2) / (Error ** 2 * N / (N-1) ) ) In all sums single measurements are excluded Shell Lower Upper Average Average Norm. Linear Square limit Angstrom I error stat. Chi**2 R-fac R-fac 50.00 3.36 12617.4 172.4 128.3 5.581 0.070 0.073 3.36 2.67 5685.7 94.1 79.6 3.328 0.086 0.083 2.67 2.33 2947.5 68.0 62.3 2.243 0.106 0.105 2.33 2.12 2108.7 63.3 59.9 1.639 0.120 0.117 2.12 1.97 1336.5 58.4 56.7 1.210 0.153 0.144 1.97 1.85 859.7 55.1 54.2 0.927 0.198 0.180 1.85 1.76 520.2 57.4 57.1 0.791 0.282 0.274 1.76 1.68 360.8 73.0 72.8 0.668 0.370 0.322 1.68 1.62 274.8 91.5 91.4 0.597 0.478 0.407 1.62 1.56 210.3 114.0 113.9 0.559 0.583 0.467 All reflections 2775.6 85.0 77.6 2.037 0.099 0.080 Real time Waiting 13.01 Scaling setup 56.47 Scaling solution 47.92 Post setup 44.51 Post solution 1.42 Sorting 19.61 Input 38.39 Total time 208.31