****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040077 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.055 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.6320 4.772279 0 0 1 2 18.6490 4.767961 0.0170 0.004317 32.8956 2.724894 1 0 0 2 32.8921 2.725179 -0.0035 -0.000285 38.0537 2.366026 0 1 1 2 38.0544 2.365983 0.0007 0.000042 50.8973 1.794397 0 1 2 2 50.9000 1.794308 0.0027 0.000089 58.6824 1.573311 1 1 0 2 58.6795 1.573383 -0.0029 -0.000072 62.1185 1.494199 1 1 1 2 62.1215 1.494134 0.0030 0.000065 68.3174 1.372827 1 0 3 2 68.3131 1.372902 -0.0043 -0.000075 72.0820 1.310053 2 0 1 2 72.0765 1.310140 -0.0055 -0.000087 81.3024 1.183065 2 0 2 2 81.3085 1.182992 0.0061 0.000073 rmse = 0.00006344800 A = 3.1467(1) B = 3.1467(1) C = 4.7679(4) Alpha = 90. Beta = 90. Gamma = 120. Volume = 40.887(3)