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 jain0011.raw Reading batch 2 from file jain0012.raw Reading batch 3 from file jain0013.raw Reading batch 4 from file jain0014.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 7.881 13.466 16.186 90.009 90.004 90.013 56.37 ============================================================================== 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 19283 Reflections of which 4014 unique; 16.12 data per frame Redundancy: 1 2 3 4 5 6 7 8 9+ Number of groups: 184 173 362 1237 822 459 420 302 55 Mean(I/sigma): -inf 0 1 2 3 5 10 15 20 +inf Number of groups: 658 496 443 513 513 912 225 77 177 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 12312 Reflections employed for parameter determination Effective data to parameter ratio = 7.92 R(int) = 0.0637 (selected reflections only, before parameter refinement) Cycle R(incid) R(diffr) Mean wt. 1 0.0576 0.0547 0.8613 2 0.0527 0.0526 0.8619 3 0.0520 0.0521 0.8613 4 0.0517 0.0518 0.8610 5 0.0515 0.0517 0.8609 6 0.0514 0.0516 0.8609 7 0.0513 0.0516 0.8608 8 0.0513 0.0515 0.8608 9 0.0512 0.0515 0.8608 10 0.0512 0.0514 0.8607 11 0.0512 0.0514 0.8607 12 0.0512 0.0514 0.8607 13 0.0512 0.0514 0.8607 14 0.0512 0.0513 0.8606 15 0.0512 0.0513 0.8606 R(int) = 0.0513 (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: 19283 total and 4014 unique reflections. Reflections rejected for which |I-|/su > 4.00 Where: su^2 = sigma(I)^2 + ( 0.04000 )^2 (sigma(I) from SAINT) 19138 total and 4013 unique reflections left after |I-|/su test g = 0.0179 gave best error model; g set to 0.0179 for statistics and .hkl file output Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I) 1 -28.0 0.0698 0.876 - 0.992 0.863 - 1.069 1.128 4760 3445 2 -28.0 0.0663 0.844 - 0.971 0.871 - 1.092 1.170 4794 3519 3 -28.0 0.0712 0.875 - 1.015 0.870 - 1.092 1.164 4795 3581 4 -28.0 0.0618 0.901 - 1.039 0.879 - 1.069 1.120 4789 3658 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 19138 Corrected reflections written to file jain001.hkl Ratio of minimum to maximum apparent transmission: 0.790031 Additional spherical absorption correction applied with mu*r = 0.1000