

 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 --------------------------------------------------------------------------

 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.

 Equivalent reflections defined by point group 4/m    for scaling

 Equivalent reflections defined by point group 4/m    for error model

 Reading file mo_B0620_0m.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.):
 0.71073   13.875   13.879   19.539   90.010   89.996   89.993   50.70

 Scan  2-theta  high res  %[I>3sig(I)]
   1     1.11    0.8300      16.24
   2     2.22    0.8300      19.31

 ==============================================================================

 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

   22977 Reflections of which   3501 unique;   50.39 data per frame

 Redundancy:          1     2     3     4     5     6     7     8     9+
 Number of groups:    41   165   262   284   318   394   565   675   797

 Mean(I/sigma):  -inf    0     1     2     3     5    10    15    20   +inf
 Number of groups:   579  1847   383   141   152   205    85    28    81


 Settings for parameter refinement:

 Maximum resolution =  0.1000 A
 (Intensity/sigma) threshold = 1.500
 Restraint esd for equal adjacent scale factors =  0.0060
 Maximum odd and even orders for spherical harmonics =   3   6

    5734 Reflections employed for parameter determination
 Effective data to parameter ratio =    9.35

 wR2(int) =  0.1887 (selected reflections only, before parameter refinement)

 Cycle  wR2(incid)  wR2(diffr)  Mean wt.
    1     0.0907      0.0745     0.8595
    2     0.0717      0.0709     0.8567
    3     0.0703      0.0702     0.8554
    4     0.0700      0.0699     0.8550
    5     0.0698      0.0698     0.8547
    6     0.0697      0.0697     0.8544
    7     0.0696      0.0697     0.8542
    8     0.0696      0.0696     0.8540
    9     0.0696      0.0696     0.8539
   10     0.0695      0.0696     0.8538
   11     0.0695      0.0695     0.8537
   12     0.0695      0.0695     0.8536
   13     0.0695      0.0695     0.8535
   14     0.0695      0.0695     0.8535
   15     0.0695      0.0695     0.8534
   16     0.0695      0.0695     0.8534
   17     0.0695      0.0695     0.8533
   18     0.0695      0.0695     0.8532
   19     0.0695      0.0695     0.8532
   20     0.0695      0.0695     0.8531
   21     0.0695      0.0695     0.8530
   22     0.0695      0.0695     0.8529
   23     0.0695      0.0695     0.8529
   24     0.0695      0.0695     0.8529
   25     0.0695      0.0695     0.8529
   26     0.0695      0.0695     0.8529
   27     0.0695      0.0695     0.8529
   28     0.0695      0.0695     0.8528
   29     0.0695      0.0695     0.8528
   30     0.0695      0.0694     0.8529
   31     0.0694      0.0694     0.8529
   32     0.0694      0.0694     0.8529
   33     0.0694      0.0694     0.8529
   34     0.0694      0.0694     0.8529
   35     0.0694      0.0694     0.8529
   36     0.0694      0.0694     0.8529
   37     0.0694      0.0694     0.8529
   38     0.0695      0.0694     0.8531
   39     0.0694      0.0694     0.8530
   40     0.0695      0.0694     0.8530
   41     0.0695      0.0694     0.8530
   42     0.0695      0.0694     0.8530
   43     0.0695      0.0694     0.8530
   44     0.0695      0.0694     0.8530
   45     0.0695      0.0694     0.8530
   46     0.0695      0.0695     0.8530
   47     0.0695      0.0695     0.8530
   48     0.0695      0.0695     0.8530
   49     0.0695      0.0695     0.8530
   50     0.0695      0.0695     0.8530

 wR2(int) =  0.0695 (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:

   22977 total and   3501 unique reflections assuming Friedel's law

 Reflections rejected for which |I-<I>|/su >   4.00
 where:  su^2 = sigma(I)^2 + (  0.04000 <I>)^2  (sigma(I) from SAINT)

   22920 total and   3501 unique reflections left after |I-<I>|/su test

 su^2 = [K*sigma(I)]^2 + [g<I>]^2  where sigma(I) is from SAINT


 Error model 5: refine all K and overall g

 Run 2theta R(int) Incid. factors Diffr. factors    K      g   I/s(lim) Total I>2sig(I)
   1   1.1  0.3676  0.490 - 1.078  0.974 - 1.115  0.777  0.0659  15.2   20382    5418
   2   2.2  0.2464  0.547 - 0.595  1.012 - 1.115  0.758  0.0659  15.2    2538     728

 I/s(lim) is the limiting value of I/sigma(I) for a reflection of infinite
 intensity, and may be used as a criterion for data quality (Diederichs(2010),
 Acta Cryst, D66, 733-740. 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 mo_B0620.eps

 Reflections not merged
   22920 Corrected reflections written to file mo_B0620_0m.hkl
 Estimated minimum and maximum transmission:  0.3692  0.4288
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.6000

