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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R050242
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.022
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   10.1184 8.753486   1  1  0    2   10.1266  8.746426    0.0082  0.007060
   14.0079 6.326717   1  0  1    2   14.0163  6.322928    0.0084  0.003789
   14.3193 6.189615   2  0  0    2   14.3308  6.184657    0.0115  0.004958
   20.0832 4.422394   1  2  1    2   20.0883  4.421289    0.0051  0.001106
   22.7342 3.911854   1  3  0    2   22.7362  3.911521    0.0020  0.000333
   24.1930 3.678966   0  0  2    2   24.1970  3.678368    0.0040  0.000597
   26.2841 3.390585   1  1  2    2   26.2831  3.390715   -0.0010 -0.000130
   28.2248 3.161529   2  0  2    2   28.2254  3.161464    0.0006  0.000065
   28.8639 3.092911   4  0  0    2   28.8695  3.092329    0.0056  0.000583
   31.7833 2.814968   2  2  2    2   31.7829  2.815000   -0.0004 -0.000032
   32.2192 2.777846   1  4  1    2   32.2185  2.777906   -0.0007 -0.000060
   37.0539 2.425534   1  5  0    2   37.0493  2.425822   -0.0046 -0.000289
   37.3746 2.405442   1  0  3    2   37.3748  2.405430    0.0002  0.000012
   38.3824 2.344533   3  4  1    2   38.3772  2.344837   -0.0052 -0.000304
   40.2106 2.241995   2  1  3    2   40.2136  2.241837    0.0030  0.000159
   40.8042 2.210722   2  4  2    2   40.8057  2.210644    0.0015  0.000078
   42.6074 2.121194   3  5  0    2   42.6047  2.121320   -0.0027 -0.000126
   44.7367 2.025003   5  1  2    2   44.7346  2.025095   -0.0021 -0.000092
   45.4536 1.994702   2  3  3    2   45.4469  1.994980   -0.0067 -0.000279
   47.8940 1.898558   4  1  3    2   47.8916  1.898646   -0.0024 -0.000088
   51.0325 1.788868   6  3  1    2   51.0412  1.788583    0.0087  0.000285
   52.5218 1.741574   3  4  3    2   52.5212  1.741592   -0.0006 -0.000018
   54.0679 1.695346   2  2  4    2   54.0675  1.695358   -0.0004 -0.000012
   62.4786 1.485732   7  3  2    2   62.4764  1.485779   -0.0022 -0.000048
   80.5294 1.192061   1  6  5    2   80.5313  1.192037    0.0019  0.000024

 rmse = 0.00003573578
 
     A =12.3693(4)             B =12.3693(4)              C =7.3567(2)           
 Alpha =90                  Beta =90                  Gamma =90                  
 
 Volume = 1125.58(6)