SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10 ------------------------------------------------------------------------------ Equivalent reflections defined by point group 222 for scaling Equivalent reflections defined by point group 222 for error model Reading batch 1 from file jsib0011.raw Reading batch 2 from file jsib0012.raw Reading batch 3 from file jsib0013.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.): 0.71060 10.003 12.457 16.423 90.017 90.011 89.999 56.52 ============================================================================== 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 17531 Reflections of which 4697 unique; 19.46 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 293 1220 269 1508 548 807 39 13 0 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 1554 1033 605 359 211 509 203 96 127 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 7080 Reflections employed for parameter determination Effective data to parameter ratio = 5.90 R(int) = 0.0499 (selected reflections only, before parameter refinement) Cycle R(incid) R(diffr) Mean wt. 1 0.0468 0.0451 0.9431 2 0.0437 0.0436 0.9447 3 0.0433 0.0434 0.9449 4 0.0431 0.0433 0.9450 5 0.0431 0.0432 0.9450 6 0.0431 0.0432 0.9450 7 0.0430 0.0432 0.9450 8 0.0430 0.0432 0.9450 9 0.0430 0.0431 0.9450 10 0.0430 0.0431 0.9451 11 0.0430 0.0431 0.9451 12 0.0430 0.0431 0.9451 13 0.0429 0.0431 0.9451 14 0.0429 0.0431 0.9451 15 0.0429 0.0431 0.9451 R(int) = 0.0431 (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: 17531 total and 4697 unique reflections. Reflections rejected for which |I-|/su > 4.00 Where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 17529 total and 4697 unique reflections left after |I-|/su test g = 0.0632 gave best error model; g set to 0.0632 for statistics and .hkl file output Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I) 1 -28.0 0.0688 0.891 - 1.003 0.918 - 1.075 0.583 5933 4146 2 -28.0 0.0655 0.920 - 1.027 0.928 - 1.072 0.546 5777 4179 3 -28.0 0.0613 0.914 - 0.999 0.915 - 1.231 0.543 5819 4114 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 17529 Corrected reflections written to file jsib001.hkl Ratio of minimum to maximum apparent transmission: 0.743750 Additional spherical absorption correction applied with mu*r = 0.1000