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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R050034
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.051
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   20.0289 4.440737   1  0  1    2   20.0310  4.440271    0.0021  0.000466
   27.0134 3.304140   2  0  0    2   27.0157  3.303869    0.0023  0.000271
   33.8348 2.650962   2  1  1    2   33.8393  2.650622    0.0045  0.000340
   35.6055 2.522890   1  1  2    2   35.6014  2.523173   -0.0041 -0.000283
   38.5581 2.335963   2  2  0    2   38.5542  2.336188   -0.0039 -0.000226
   40.6479 2.220406   2  0  2    2   40.6531  2.220136    0.0052  0.000270
   43.8064 2.067167   3  0  1    2   43.7993  2.067488   -0.0071 -0.000321
   47.5419 1.912916   1  0  3    2   47.5398  1.912997   -0.0021 -0.000081
   52.1956 1.752612   3  2  1    2   52.1955  1.752614   -0.0001 -0.000002
   53.4490 1.714390   3  1  2    2   53.4544  1.714231    0.0054  0.000159
   55.6376 1.651961   4  0  0    2   55.6385  1.651935    0.0009  0.000026
   59.7195 1.548327   4  1  1    2   59.7224  1.548259    0.0029  0.000069
   61.9060 1.498739   0  0  4    2   61.8968  1.498939   -0.0092 -0.000200
   62.8890 1.477637   4  2  0    2   62.8938  1.477535    0.0048  0.000102
   67.8024 1.381936   3  3  2    2   67.7947  1.382075   -0.0077 -0.000139
   68.7571 1.365044   2  0  4    2   68.7583  1.365023    0.0012  0.000021
   73.3360 1.290642   4  3  1    2   73.3408  1.290570    0.0048  0.000072
   75.3025 1.261720   2  2  4    2   75.3118  1.261586    0.0093  0.000133
   76.1143 1.250260   4  1  3    2   76.1124  1.250287   -0.0019 -0.000026
   80.7672 1.189508   5  1  2    2   80.7672  1.189508    0.0000  0.000000
   82.5700 1.168030   4  4  0    2   82.5645  1.168094   -0.0055 -0.000064

 rmse = 0.00006357538
 
     A =     6.6077(1)         B =     6.6077(1)          C =     5.9957(2)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    261.78(1)