
 SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction 
 --------------------------------------------------------------------------

 Equivalent reflections defined by point group mmm    for scaling

 Equivalent reflections defined by point group mmm    for error model

 Reading file mo_B0483_01.raw
 Reading file mo_B0483_02.raw
 Reading file mo_B0483_03.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   16.861   19.008   20.422   90.075   90.013   89.998   58.26

 Potential fast scans (2-theta < 10 deg.)
 Scan  2-theta  high res  %[I>3sig(I)]
   1     8.04    0.7300      53.09
   2     6.94    0.7300      48.88
   3     8.04    0.7300      25.15

 Fast scans:  3

 These scans are used only to provide replacements for reflections missing
 in all other scans (e.g.  overloads suppressed by SAINT) and do not otherwise
 contribute to the final reflection file.

 Fast scans truncated to  0.0000 Angstroms

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

 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

   62303 Reflections of which   9548 unique;   73.56 data per frame

 Redundancy:          1     2     3     4     5     6     7     8     9+
 Number of groups:    95   531   763  1520  1078  1188   798   915  2660

 Mean(I/sigma):  -inf    0     1     2     3     5    10    15    20   +inf
 Number of groups:  1284  2436  1016   702   905  1390   566   260   989


 Determination of crystal position in pixel units relative to detector

 Scan#  2theta    x        y        z      fit
    1    8.04  256.010  258.577  208.363  0.139410E-05
    2    6.94  255.269  258.709  209.096  0.112796E-05


 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

   47217 Reflections employed for parameter determination
 Effective data to parameter ratio =   46.74

 wR2(int) =  0.1327 (selected reflections only, before parameter refinement)

 Cycle  wR2(incid)  wR2(diffr)  Mean wt.
    1     0.0715      0.0501     0.9045
    2     0.0481      0.0476     0.9060
    3     0.0475      0.0474     0.9060
    4     0.0473      0.0473     0.9060
    5     0.0473      0.0472     0.9060
    6     0.0472      0.0472     0.9060
    7     0.0472      0.0472     0.9060
    8     0.0472      0.0472     0.9060
    9     0.0472      0.0472     0.9060
   10     0.0472      0.0472     0.9060
   11     0.0472      0.0472     0.9060
   12     0.0472      0.0472     0.9060
   13     0.0472      0.0472     0.9062
   14     0.0472      0.0472     0.9062
   15     0.0472      0.0472     0.9062
   16     0.0472      0.0472     0.9062
   17     0.0472      0.0472     0.9062
   18     0.0472      0.0472     0.9062
   19     0.0472      0.0472     0.9062
   20     0.0472      0.0472     0.9062
   21     0.0472      0.0472     0.9062
   22     0.0472      0.0472     0.9062
   23     0.0472      0.0472     0.9062
   24     0.0472      0.0472     0.9062
   25     0.0472      0.0472     0.9062
   26     0.0472      0.0472     0.9062
   27     0.0472      0.0472     0.9062
   28     0.0472      0.0472     0.9062
   29     0.0472      0.0472     0.9062
   30     0.0472      0.0472     0.9062
   31     0.0472      0.0472     0.9062
   32     0.0472      0.0472     0.9062
   33     0.0472      0.0472     0.9062
   34     0.0472      0.0472     0.9062
   35     0.0472      0.0472     0.9062
   36     0.0472      0.0472     0.9062
   37     0.0472      0.0472     0.9062
   38     0.0472      0.0472     0.9062
   39     0.0472      0.0472     0.9062
   40     0.0472      0.0472     0.9062
   41     0.0472      0.0472     0.9062
   42     0.0472      0.0472     0.9062
   43     0.0472      0.0472     0.9062
   44     0.0472      0.0472     0.9062
   45     0.0472      0.0472     0.9062
   46     0.0472      0.0472     0.9062
   47     0.0472      0.0472     0.9062
   48     0.0472      0.0472     0.9062
   49     0.0472      0.0472     0.9062
   50     0.0472      0.0472     0.9062

 Detector phosphor efficiency refined to  0.971

 wR2(int) =  0.0472 (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:

   62303 total and   9548 unique reflections assuming Friedel's law
 plus  22171 total and  8268 unique reflections in fast scans

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

   62062 total and   9544 unique reflections left after |I-<I>|/su test
 plus  22142 total and  8264 unique reflections in fast scans

 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   8.0  0.0466  0.619 - 1.129  0.978 - 1.031  0.785  0.0201  49.8   25733   16412
   2   6.9  0.0571  0.907 - 1.274  0.962 - 1.031  0.782  0.0201  49.8   36329   22037
   3f  8.0  0.3416  0.612 - 1.231  0.978 - 1.031  1.116  0.0201  49.8   22142    6992

 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_B0483.eps

 Reflections not merged
      33 Overloads replaced by fast scan measurements
   62095 Corrected reflections written to file mo_B0483_0m.hkl
 Estimated minimum and maximum transmission:  0.6951  0.7458
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000

