****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050015 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 17.7301 5.013787 1 1 0 2 17.7313 5.013438 0.0012 0.000349 21.4820 4.143584 1 1 1 2 21.4818 4.143623 -0.0002 -0.000039 24.2228 3.679517 0 0 2 2 24.2169 3.680395 -0.0059 -0.000878 26.3330 3.388631 1 0 2 2 26.3332 3.388599 0.0002 0.000031 27.2017 3.282133 2 1 0 2 27.2023 3.282066 0.0006 0.000068 29.8403 2.997109 2 1 1 2 29.8355 2.997585 -0.0048 -0.000475 30.1584 2.966159 1 1 2 2 30.1518 2.966796 -0.0066 -0.000636 40.9755 2.203594 1 1 3 2 40.9710 2.203825 -0.0045 -0.000231 43.7052 2.071908 2 2 2 2 43.7073 2.071812 0.0021 0.000096 44.9941 2.015432 3 1 2 2 44.9985 2.015246 0.0044 0.000186 46.2066 1.965264 1 2 3 2 46.2092 1.965161 0.0026 0.000104 47.2754 1.923244 2 3 1 2 47.2829 1.922957 0.0075 0.000287 48.7049 1.870021 4 0 2 2 48.7100 1.869837 0.0051 0.000184 49.5529 1.839950 0 0 4 2 49.5458 1.840198 -0.0071 -0.000247 56.0462 1.640980 2 4 0 2 56.0442 1.641033 -0.0020 -0.000053 57.4112 1.605129 1 2 4 2 57.4117 1.605116 0.0005 0.000012 71.4426 1.320212 4 1 4 2 71.4476 1.320132 0.0050 0.000080 75.9025 1.253281 4 4 0 2 75.8969 1.253359 -0.0056 -0.000078 rmse = 0.00004858390 A = 10.0268(3) B = 10.0268(3) C = 7.3607(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 640.89(4)