SADABS-2004/1 - Bruker Nonius 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 klat0831.raw Reading batch 2 from file klat0832.raw Reading batch 3 from file klat0833.raw Reading batch 4 from file klat0834.raw Mean and maximum errors in direction cosine check function = 0.000 0.003 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.): 0.71059 23.455 25.915 24.314 90.091 105.370 89.893 56.64 ============================================================================== 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 132256 Reflections of which 33247 unique; 66.83 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 1909 2864 8530 8676 5711 3652 1387 513 5 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 12498 10777 5141 1896 848 1320 411 157 199 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 23316 Reflections employed for parameter determination Effective data to parameter ratio = 8.61 R(int) = 0.0910 (selected reflections only, before parameter refinement) Cycle R(incid) R(diffr) Mean wt. 1 0.0781 0.0729 0.8597 2 0.0706 0.0702 0.8604 3 0.0695 0.0695 0.8605 4 0.0692 0.0693 0.8606 5 0.0690 0.0692 0.8607 6 0.0690 0.0692 0.8608 7 0.0689 0.0691 0.8608 8 0.0689 0.0691 0.8609 9 0.0689 0.0691 0.8609 10 0.0689 0.0690 0.8609 11 0.0688 0.0690 0.8609 12 0.0688 0.0690 0.8609 13 0.0688 0.0690 0.8610 14 0.0688 0.0690 0.8610 15 0.0688 0.0690 0.8610 R(int) = 0.0690 (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: 132256 total and 33247 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) 131206 total and 33231 unique reflections left after |I-|/su test g =-0.0001 gave best error model; g set to 0.0500 for statistics and .hkl file output Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I) 1 -28.0 0.3273 0.833 - 1.052 0.903 - 1.097 1.322 40314 12032 2 -28.0 0.2705 0.823 - 0.935 0.927 - 1.113 1.184 39104 13208 3 -28.0 0.2424 0.869 - 1.078 0.903 - 1.087 1.100 39828 13237 4 -28.0 0.2515 0.765 - 0.861 0.952 - 1.088 1.129 11960 3632 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 131206 Corrected reflections written to file klat083.hkl Ratio of minimum to maximum apparent transmission: 0.811345 Additional spherical absorption correction applied with mu*r = 0.1000