****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050014 Symmetry constraint is: RHOMBOHEDRAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.052 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 9.5059 9.346822 1 0 0 2 9.5104 9.342348 0.0045 0.004474 12.8928 6.888182 0 -1 1 2 12.8892 6.890079 -0.0036 -0.001897 13.9786 6.353500 1 1 0 2 13.9765 6.354458 -0.0021 -0.000957 16.0160 5.546950 1 -1 1 2 16.0213 5.545128 0.0053 0.001822 19.0396 4.669939 2 0 0 2 19.0345 4.671174 -0.0051 -0.001235 20.5980 4.319117 0 -1 2 2 20.5943 4.319886 -0.0037 -0.000769 22.3811 3.978086 1 -2 1 2 22.3817 3.977989 0.0006 0.000098 23.0348 3.866397 2 -1 1 2 23.0349 3.866388 0.0001 0.000009 24.8992 3.580350 2 1 1 2 24.8971 3.580654 -0.0021 -0.000303 25.8943 3.444697 0 -2 2 2 25.8917 3.445039 -0.0026 -0.000342 27.6200 3.232863 2 -2 1 2 27.6251 3.232279 0.0051 0.000585 28.1110 3.177398 2 2 0 2 28.1125 3.177229 0.0015 0.000170 30.5741 2.926367 -1 -1 3 2 30.5751 2.926278 0.0010 0.000089 34.4604 2.604222 2 -3 1 2 34.4606 2.604205 0.0002 0.000017 34.9015 2.572263 3 -2 1 2 34.9034 2.572127 0.0019 0.000136 35.9505 2.499468 3 2 0 2 35.9483 2.499617 -0.0022 -0.000149 62.5693 1.484434 3 -5 3 2 62.5692 1.484437 -0.0001 -0.000003 rmse = 0.00001667650 A = 9.3992(2) B = 9.3992(2) C = 9.3992(2) Alpha = 94.2849(4) Beta = 94.2849(4) Gamma = 94.2849(4) Volume = 823.04(6)