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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R050178
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.037
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   19.5541 4.544546   1  0  1    2   19.5563  4.544041    0.0022  0.000505
   25.8206 3.452476   2  0  0    2   25.8234  3.452113    0.0028  0.000363
   32.5741 2.749639   2  1  1    2   32.5838  2.748837    0.0097  0.000801
   34.9523 2.567604   1  1  2    2   34.9616  2.566940    0.0093  0.000664
   36.8274 2.440930   2  2  0    2   36.8261  2.441012   -0.0013 -0.000083
   39.6754 2.271864   2  0  2    2   39.6726  2.272020   -0.0028 -0.000156
   42.0153 2.150480   3  0  1    2   42.0173  2.150381    0.0020  0.000098
   47.0462 1.931391   1  0  3    2   47.0432  1.931507   -0.0030 -0.000116
   49.9697 1.824942   3  2  1    2   49.9614  1.825226   -0.0083 -0.000284
   51.6627 1.769003   3  1  2    2   51.6659  1.768900    0.0032  0.000103
   53.0480 1.725993   4  0  0    2   53.0459  1.726056   -0.0021 -0.000064
   54.4257 1.685482   2  1  3    2   54.4215  1.685600   -0.0042 -0.000119
   57.0597 1.613721   4  1  1    2   57.0656  1.613569    0.0059  0.000152
   59.9067 1.543605   4  2  0    2   59.8970  1.543832   -0.0097 -0.000226
   65.1000 1.432381   3  3  2    2   65.1015  1.432352    0.0015  0.000029
   69.8496 1.346091   4  3  1    2   69.8511  1.346066    0.0015  0.000026
   77.1810 1.235421   5  1  2    2   77.1844  1.235375    0.0034  0.000046

 rmse = 0.00005861620
 
     A =     6.9042(2)         B =     6.9042(2)          C =     6.0355(5)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    287.70(2)