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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R050203
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.038
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   20.0500 4.433337   1  0  1    2   20.0512  4.433074    0.0012  0.000263
   27.0151 3.302423   2  0  0    2   27.0148  3.302458   -0.0003 -0.000035
   33.8549 2.648474   2  1  1    2   33.8564  2.648361    0.0015  0.000113
   35.6589 2.518367   1  1  2    2   35.6613  2.518207    0.0024  0.000161
   38.5572 2.335281   2  2  0    2   38.5587  2.335191    0.0015  0.000090
   40.7077 2.216621   2  0  2    2   40.7093  2.216537    0.0016  0.000084
   43.8179 2.066086   3  0  1    2   43.8183  2.066070    0.0004  0.000016
   47.6494 1.908371   1  0  3    2   47.6494  1.908370    0.0000  0.000001
   52.2165 1.751566   3  2  1    2   52.2174  1.751539    0.0009  0.000027
   53.5065 1.712308   3  1  2    2   53.5075  1.712278    0.0010  0.000030
   55.6503 1.651269   4  0  0    2   55.6518  1.651229    0.0015  0.000040
   59.7533 1.547235   4  1  1    2   59.7475  1.547372   -0.0058 -0.000137
   62.0660 1.494983   0  0  4    2   62.0633  1.495041   -0.0027 -0.000059
   67.8492 1.380870   3  3  2    2   67.8506  1.380845    0.0014  0.000025
   68.9197 1.361999   2  0  4    2   68.9209  1.361978    0.0012  0.000021
   73.3808 1.289774   4  3  1    2   73.3732  1.289889   -0.0076 -0.000115
   75.4747 1.259087   2  2  4    2   75.4736  1.259103   -0.0011 -0.000016
   80.8223 1.188682   5  1  2    2   80.8297  1.188592    0.0074  0.000090

 rmse = 0.00004486323
 
     A =     6.6049(1)         B =     6.6049(1)          C =     5.9801(2)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    260.88(1)