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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R060428
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.011
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   19.5589 4.537494   1  0  1    2   19.5596  4.537333    0.0007  0.000162
   25.8432 3.446113   2  0  0    2   25.8457  3.445780    0.0025  0.000333
   32.6200 2.743754   2  1  1    2   32.6151  2.744155   -0.0049 -0.000401
   34.9906 2.563043   1  1  2    2   34.9855  2.563405   -0.0051 -0.000362
   36.8682 2.436670   2  2  0    2   36.8703  2.436535    0.0021  0.000135
   42.0664 2.146724   3  0  1    2   42.0687  2.146609    0.0023  0.000115
   47.0792 1.929114   1  0  3    2   47.0798  1.929089    0.0006  0.000025
   50.0243 1.822196   3  2  1    2   50.0305  1.821983    0.0062  0.000213
   51.7315 1.765989   3  1  2    2   51.7299  1.766039   -0.0016 -0.000050
   53.1207 1.723022   4  0  0    2   53.1251  1.722890    0.0044  0.000132
   54.4773 1.683268   2  1  3    2   54.4777  1.683256    0.0004  0.000012
   59.9966 1.540904   4  2  0    2   59.9925  1.541000   -0.0041 -0.000096
   65.2020 1.429882   3  3  2    2   65.1996  1.429929   -0.0024 -0.000047
   67.8260 1.380799   2  0  4    2   67.8272  1.380777    0.0012  0.000022
   69.9742 1.343565   4  3  1    2   69.9698  1.343639   -0.0044 -0.000074
   84.2401 1.148622   6  0  0    2   84.2427  1.148593    0.0026  0.000028

 rmse = 0.00003939655
 
     A =     6.8915(1)         B =     6.8915(1)          C =     6.0282(2)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    286.30(1)