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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R061085
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.012
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   16.0894 5.508074   1  1  0    2   16.0859  5.509267   -0.0035 -0.001192
   17.6817 5.015153   0  0  1    2   17.6833  5.014688    0.0016  0.000465
   21.0650 4.216234   1  0  1    2   21.0623  4.216768   -0.0027 -0.000534
   22.8180 3.895965   2  0  0    2   22.8199  3.895640    0.0019  0.000326
   23.9857 3.708784   1  1  1    2   23.9878  3.708469    0.0021  0.000315
   25.5476 3.485368   2  1  0    2   25.5551  3.484366    0.0075  0.001002
   29.0116 3.076443   2  0  1    2   29.0118  3.076421    0.0002  0.000022
   31.2460 2.861272   2  1  1    2   31.2442  2.861434   -0.0018 -0.000162
   35.7980 2.507066   0  0  2    2   35.7939  2.507344   -0.0041 -0.000278
   36.4509 2.463629   3  1  0    2   36.4480  2.463819   -0.0029 -0.000190
   37.6684 2.386727   1  0  2    2   37.6673  2.386795   -0.0011 -0.000068
   39.0313 2.306443   3  0  1    2   39.0362  2.306166    0.0049  0.000276
   39.4675 2.281943   1  1  2    2   39.4644  2.282113   -0.0031 -0.000170
   44.4960 2.034965   2  1  2    2   44.4910  2.035183   -0.0050 -0.000218
   46.5988 1.947893   4  0  0    2   46.6006  1.947820    0.0018  0.000073
   49.1017 1.854272   2  2  2    2   49.1027  1.854235    0.0010  0.000037
   49.6116 1.836396   3  3  0    2   49.6109  1.836422   -0.0007 -0.000026
   57.5780 1.599763   1  1  3    2   57.5861  1.599558    0.0081  0.000205
   61.4852 1.507118   2  1  3    2   61.4856  1.507110    0.0004  0.000008
   65.2470 1.429010   2  2  3    2   65.2456  1.429036   -0.0014 -0.000027
   66.4761 1.405534   3  0  3    2   66.4731  1.405589   -0.0030 -0.000055

 rmse = 0.00003497021
 
     A =7.7913(3)              B =7.7913(3)               C =5.0147(1)           
 Alpha =90                  Beta =90                  Gamma =90                  
 
 Volume = 304.41(2)