****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050140 Symmetry constraint is: CUBIC 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 28.5873 3.123974 1 1 1 2 28.5872 3.123982 -0.0001 -0.000008 47.5257 1.913033 2 2 0 2 47.5255 1.913041 -0.0002 -0.000007 56.3849 1.631457 3 1 1 2 56.3853 1.631446 0.0004 0.000011 59.1320 1.561999 2 2 2 2 59.1323 1.561991 0.0003 0.000008 69.4535 1.352815 4 0 0 2 69.4588 1.352724 0.0053 0.000091 76.7516 1.241273 3 3 1 2 76.7464 1.241345 -0.0052 -0.000072 79.1255 1.209863 4 2 0 2 79.1216 1.209913 -0.0039 -0.000050 88.4728 1.104530 4 2 2 2 88.4764 1.104494 0.0036 0.000036 rmse = 0.00004932407 A = 5.41089(9) B = 5.41089(9) C = 5.41089(9) Alpha = 90. Beta = 90. Gamma = 90. Volume = 158.419(8)