

 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 -1     for scaling

 Equivalent reflections defined by point group -1     for error model

 Reading file mo_B0636_0m.raw

 Mean and maximum errors in direction cosine check function =   0.000   0.002
 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.):
 0.71113    9.948   10.317   11.104  103.356  108.114  111.862   52.82

 Scan  2-theta  high res  %[I>3sig(I)]
   1     0.52    0.8000      67.40
   2     0.52    0.8000      64.97
   3     0.52    0.8000      63.63

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

 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

   19157 Reflections of which   3791 unique;   20.96 data per frame

 Redundancy:          1     2     3     4     5     6     7     8     9+
 Number of groups:    24   161   396   776   810   981   561    82     0

 Mean(I/sigma):  -inf    0     1     2     3     5    10    15    20   +inf
 Number of groups:   154   556   344   233   330   813   372   219   770


 Settings for parameter refinement:

 Maximum resolution =  0.1000 A
 (Intensity/sigma) threshold = 1.500
 Restraint esd for equal adjacent scale factors =  0.0050
 Maximum odd and even orders for spherical harmonics =   3   6

   14507 Reflections employed for parameter determination
 Effective data to parameter ratio =   12.08

 wR2(int) =  0.0930 (selected reflections only, before parameter refinement)

 Cycle  wR2(incid)  wR2(diffr)  Mean wt.
    1     0.0591      0.0485     0.9050
    2     0.0462      0.0456     0.9064
    3     0.0453      0.0451     0.9061
    4     0.0451      0.0450     0.9059
    5     0.0450      0.0450     0.9058
    6     0.0450      0.0450     0.9058
    7     0.0450      0.0449     0.9057
    8     0.0450      0.0449     0.9057
    9     0.0449      0.0449     0.9057
   10     0.0449      0.0449     0.9057
   11     0.0449      0.0449     0.9056
   12     0.0449      0.0449     0.9056
   13     0.0449      0.0449     0.9056
   14     0.0449      0.0449     0.9056
   15     0.0449      0.0449     0.9056
   16     0.0449      0.0449     0.9056
   17     0.0449      0.0449     0.9056
   18     0.0449      0.0449     0.9056
   19     0.0449      0.0449     0.9056
   20     0.0449      0.0449     0.9056
   21     0.0449      0.0449     0.9056
   22     0.0449      0.0449     0.9056
   23     0.0449      0.0449     0.9056
   24     0.0449      0.0449     0.9056
   25     0.0449      0.0449     0.9056
   26     0.0449      0.0449     0.9056
   27     0.0449      0.0449     0.9056
   28     0.0449      0.0449     0.9056
   29     0.0449      0.0449     0.9056
   30     0.0449      0.0449     0.9056
   31     0.0449      0.0449     0.9056
   32     0.0449      0.0449     0.9056
   33     0.0449      0.0450     0.9059
   34     0.0449      0.0449     0.9060
   35     0.0449      0.0449     0.9060
   36     0.0449      0.0449     0.9060
   37     0.0449      0.0449     0.9060
   38     0.0449      0.0449     0.9060
   39     0.0449      0.0449     0.9060
   40     0.0449      0.0449     0.9060
   41     0.0449      0.0449     0.9060
   42     0.0449      0.0449     0.9060
   43     0.0449      0.0450     0.9063
   44     0.0449      0.0449     0.9063
   45     0.0449      0.0449     0.9063
   46     0.0449      0.0449     0.9063
   47     0.0449      0.0449     0.9063
   48     0.0449      0.0449     0.9063
   49     0.0449      0.0449     0.9063
   50     0.0449      0.0449     0.9063

 wR2(int) =  0.0449 (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:

   19157 total and   3791 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)

   19057 total and   3789 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   0.5  0.0339  0.719 - 0.967  0.981 - 1.034  0.905  0.0141  70.7   12147    9133
   2   0.5  0.0405  0.929 - 1.240  0.979 - 1.025  0.902  0.0141  70.7    3458    2544
   3   0.5  0.0386  0.910 - 1.437  0.983 - 1.034  0.849  0.0141  70.7    3452    2533

 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_B0636.eps

 Reflections not merged
   19057 Corrected reflections written to file mo_B0636_0m.hkl
 Estimated minimum and maximum transmission:  0.7045  0.7454
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000

