****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050530 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.073 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 17.2251 5.165512 1 1 0 2 17.2383 5.161576 0.0132 0.003936 19.9096 4.472094 2 0 0 2 19.9187 4.470056 0.0091 0.002038 21.0726 4.226970 1 1 1 2 21.0815 4.225193 0.0089 0.001777 23.3381 3.820225 2 0 1 2 23.3392 3.820052 0.0011 0.000173 29.1232 3.071270 2 1 1 2 29.1299 3.070580 0.0067 0.000691 34.8124 2.580211 2 2 0 2 34.8044 2.580788 -0.0080 -0.000577 38.9389 2.315231 3 0 2 2 38.9356 2.315421 -0.0033 -0.000189 40.3907 2.235147 4 0 0 2 40.3929 2.235028 0.0022 0.000119 42.8384 2.112711 2 2 2 2 42.8408 2.112597 0.0024 0.000114 46.5890 1.950719 1 4 0 2 46.5846 1.950892 -0.0044 -0.000173 47.6434 1.909912 4 0 2 2 47.6404 1.910026 -0.0030 -0.000114 49.5974 1.839033 0 0 4 2 49.5980 1.839010 0.0006 0.000022 54.8245 1.675172 3 3 1 2 54.8196 1.675311 -0.0049 -0.000139 73.3706 1.290454 4 4 0 2 73.3746 1.290394 0.0040 0.000060 rmse = 0.00004683588 A = 10.3231(3) B = 10.3231(3) C = 7.3560(5) Alpha = 90. Beta = 90. Gamma = 120. Volume = 678.89(6)