SADABS-2004/1 - Bruker Nonius area detector scaling and absorption correction ----------------------------------------------------------------------------- Equivalent reflections defined by point group 2 for scaling Equivalent reflections defined by point group 2 for error model Reading batch 1 from file jain0031.raw Reading batch 2 from file jain0032.raw Reading batch 3 from file jain0033.raw Reading batch 4 from file jain0034.raw Mean and maximum errors in direction cosine check function = 0.000 0.001 The mean error should not exceed 0.005, and is usually caused by matrix changes during data processing. Approximate wavelength, cell and maximum 2-theta (from cosines etc.): 0.71074 7.420 13.613 17.169 89.985 94.773 89.992 56.51 ============================================================================== PART 1 - Refinement of parameters to model systematic errors Thresholds should now be specified for excluding reflections from the parameter refinement; these reflections may still be corrected and included in the final output .hkl file 19339 Reflections of which 7777 unique; 8.07 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 881 3669 2084 911 168 64 0 0 0 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 231 261 369 508 538 1965 1403 688 1814 Settings for parameter refinement: Maximum resolution = 0.1000 A (Intensity/sigma) threshold = 3.000 Restraint esd for equal adjacent scale factors = 0.0050 Maximum odd and even orders for spherical harmonics = 3 6 16568 Reflections employed for parameter determination Effective data to parameter ratio = 4.30 R(int) = 0.0242 (selected reflections only, before parameter refinement) Cycle R(incid) R(diffr) Mean wt. 1 0.0202 0.0179 0.9731 2 0.0168 0.0165 0.9742 3 0.0163 0.0162 0.9743 4 0.0162 0.0161 0.9743 5 0.0161 0.0161 0.9743 6 0.0161 0.0160 0.9743 7 0.0160 0.0160 0.9744 8 0.0160 0.0160 0.9744 9 0.0160 0.0159 0.9744 10 0.0160 0.0159 0.9744 11 0.0159 0.0159 0.9744 12 0.0159 0.0159 0.9744 13 0.0159 0.0159 0.9744 14 0.0159 0.0159 0.9744 15 0.0159 0.0159 0.9744 R(int) = 0.0159 (selected reflections only, after parameter refinement) ============================================================================== PART 2 - Reject outliers and establish error model Rejected reflections are ignored in the statistics and Postscript plots (except the detector diagnostics) and in the output .hkl file Before applying rejections there are: 19339 total and 7777 unique reflections. Reflections rejected for which |I-|/su > 4.00 Where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 19332 total and 7777 unique reflections left after |I-|/su test g = 0.0170 gave best error model; g set to 0.0170 for statistics and .hkl file output Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I) 1 -28.0 0.0163 0.920 - 0.995 0.940 - 1.031 0.719 4881 4700 2 -28.0 0.0160 0.931 - 1.060 0.949 - 1.031 0.706 4813 4652 3 -28.0 0.0163 0.956 - 1.068 0.927 - 1.042 0.709 4820 4652 4 -28.0 0.0165 0.914 - 1.063 0.939 - 1.042 0.700 4818 4653 su = K * Sqrt[ sigma^2(I) + (g)^2 ] where sigma(I) is estimated by SAINT The above statistics are based on all non-rejected data, ignoring reflections without equivalents when estimating R(int) and K. ============================================================================== PART 3 - Output Postscript diagnostics and corrected data Lambda/2 correction factor = 0.0015 19332 Corrected reflections written to file jain003.hkl Ratio of minimum to maximum apparent transmission: 0.889701 Additional spherical absorption correction applied with mu*r = 0.1000