****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050116 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.002 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.3829 3.647230 0 1 2 2 24.3851 3.646905 0.0022 0.000326 31.5201 2.835812 1 0 4 2 31.5182 2.835981 -0.0019 -0.000168 37.7535 2.380716 1 1 0 2 37.7517 2.380825 -0.0018 -0.000109 41.6718 2.165480 1 1 3 2 41.6746 2.165341 0.0028 0.000140 45.4572 1.993570 2 0 2 2 45.4564 1.993602 -0.0008 -0.000032 51.7422 1.765226 0 1 8 2 51.7422 1.765228 0.0000 -0.000001 rmse = 0.00001924819 A = 4.7616(1) B = 4.7616(1) C = 15.6258(6) Alpha = 90. Beta = 90. Gamma = 120. Volume = 306.82(2)