SADABS-2006/1 - Bruker AXS area detector scaling and absorption correction -------------------------------------------------------------------------- SADABS-2006/1 - Bruker AXS area detector scaling and absorption correction -------------------------------------------------------------------------- Equivalent reflections defined by point group 2/m for scaling Equivalent reflections defined by point group 2/m for error model Reading batch 1 from file s036m.raw Mean and maximum errors in direction cosine check function = 0.000 0.000 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.): 0.71055 11.052 7.503 12.532 89.995 97.886 89.982 63.10 ============================================================================== 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 12497 Reflections of which 3666 unique; 13.98 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 124 665 1278 935 521 137 6 0 0 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 991 271 241 209 166 607 321 193 667 Settings for parameter refinement: Maximum resolution = 0.8000 A (Intensity/sigma) threshold = 5.000 Restraint esd for equal adjacent scale factors = 0.0050 Maximum odd and even orders for spherical harmonics = 5 6 5633 Reflections employed for parameter determination Effective data to parameter ratio = 4.47 R(int) = 0.0728 (selected reflections only, before parameter refinement) Cycle R(incid) R(diffr) Mean wt. 1 0.0390 0.0232 0.9672 2 0.0197 0.0192 0.9730 3 0.0184 0.0185 0.9741 4 0.0181 0.0183 0.9745 5 0.0181 0.0182 0.9747 6 0.0180 0.0182 0.9748 7 0.0180 0.0181 0.9749 8 0.0180 0.0181 0.9749 9 0.0180 0.0181 0.9749 10 0.0180 0.0181 0.9749 11 0.0180 0.0181 0.9750 12 0.0180 0.0180 0.9750 13 0.0180 0.0180 0.9750 14 0.0180 0.0180 0.9750 15 0.0180 0.0180 0.9750 16 0.0180 0.0180 0.9750 17 0.0180 0.0180 0.9750 18 0.0180 0.0180 0.9750 19 0.0180 0.0180 0.9750 20 0.0180 0.0180 0.9750 21 0.0180 0.0180 0.9750 R(int) = 0.0180 (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: 12497 total and 3666 unique reflections assuming Friedel's law. Reflections rejected for which |I-|/su > 4.00 Where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 12488 total and 3665 unique reflections left after |I-|/su test g = 0.0318 gave best error model; g set to 0.0318 for statistics and .hkl file output Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I) 1 -32.0 0.0227 0.895 - 1.288 0.761 - 1.072 0.734 5008 3653 2 -32.0 0.0219 0.821 - 1.049 0.901 - 1.069 0.722 5009 3724 3 -30.0 0.0208 0.866 - 0.933 0.966 - 1.073 0.692 2471 1854 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 Diagnostic plots written to Postscript file sad.eps 12488 Corrected reflections written to file sad.hkl Estimated minimum and maximum transmission: 0.4884 0.9703 The ratio of these values is more reliable than their absolute values! Additional spherical absorption correction applied with mu*r = 0.0200 Lambda/2 correction factor = 0.0015