
 SADABS-2014/5 - Bruker AXS 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 file mo_B0525_01.raw
 Reading file mo_B0525_01A.raw

 Mean and maximum errors in direction cosine check function =   0.001   0.005
 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.):
 0.71105   11.248   31.102   21.491   89.961   93.076   90.263   54.23

 Potential fast scans (2-theta < 10 deg.)
 Scan  2-theta  high res  %[I>3sig(I)]
   1     0.00    0.7911      18.43
   2     0.00    0.7800      14.54

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

 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

   48428 Reflections of which  13933 unique;  210.56 data per frame

 Redundancy:          1     2     3     4     5     6     7     8     9+
 Number of groups:  2279  1809  1988  3765  3061  1015    16     0     0

 Mean(I/sigma):  -inf    0     1     2     3     5    10    15    20   +inf
 Number of groups:  3836  5551  1990   708   594   668   206   108   272


 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

   12782 Reflections employed for parameter determination
 Effective data to parameter ratio =   34.74

 wR2(int) =  0.1204 (selected reflections only, before parameter refinement)

 Cycle  wR2(incid)  wR2(diffr)  Mean wt.
    1     0.0993      0.0878     0.7848
    2     0.0847      0.0827     0.7938
    3     0.0820      0.0812     0.7962
    4     0.0810      0.0804     0.7976
    5     0.0804      0.0802     0.7987
    6     0.0803      0.0800     0.7994
    7     0.0802      0.0800     0.7999
    8     0.0801      0.0800     0.8003
    9     0.0801      0.0800     0.8006
   10     0.0801      0.0800     0.8009
   11     0.0801      0.0800     0.8012
   12     0.0801      0.0800     0.8014
   13     0.0801      0.0800     0.8015
   14     0.0801      0.0800     0.8017
   15     0.0801      0.0800     0.8018
   16     0.0802      0.0800     0.8020
   17     0.0802      0.0800     0.8021
   18     0.0802      0.0800     0.8022
   19     0.0802      0.0800     0.8023
   20     0.0802      0.0800     0.8024
   21     0.0802      0.0800     0.8026
   22     0.0802      0.0801     0.8027
   23     0.0802      0.0801     0.8028
   24     0.0802      0.0801     0.8029
   25     0.0802      0.0801     0.8029
   26     0.0802      0.0801     0.8030
   27     0.0802      0.0801     0.8031
   28     0.0802      0.0801     0.8032
   29     0.0803      0.0801     0.8033
   30     0.0803      0.0801     0.8034
   31     0.0803      0.0801     0.8035
   32     0.0803      0.0801     0.8035
   33     0.0803      0.0801     0.8036
   34     0.0803      0.0801     0.8037
   35     0.0803      0.0802     0.8038
   36     0.0803      0.0802     0.8039
   37     0.0803      0.0802     0.8040
   38     0.0803      0.0802     0.8041
   39     0.0803      0.0802     0.8042
   40     0.0803      0.0802     0.8042
   41     0.0803      0.0802     0.8043
   42     0.0803      0.0802     0.8045
   43     0.0803      0.0801     0.8046
   44     0.0803      0.0802     0.8046
   45     0.0803      0.0802     0.8047
   46     0.0803      0.0802     0.8048
   47     0.0803      0.0802     0.8048
   48     0.0803      0.0802     0.8049
   49     0.0803      0.0802     0.8050
   50     0.0803      0.0802     0.8050

 wR2(int) =  0.0802 (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:

   48428 total and  13933 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)

   48178 total and  13925 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   0.0  0.3239  0.912 - 1.285  0.946 - 1.196  0.884  0.0966  10.4   35855    9879
   2   0.0  0.6041  0.216 - 0.242  0.956 - 1.224  1.166  0.0966  10.4   12323    2277

 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_B0525.eps

 Reflections not merged
   48178 Corrected reflections written to file mo_B0525_0m.hkl
 Estimated minimum and maximum transmission:  0.3245  0.4302
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.6000

