****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050010 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.059 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.1864 7.292237 1 1 0 2 12.1935 7.287964 0.0071 0.004273 18.1363 4.903222 0 2 1 2 18.1408 4.902024 0.0045 0.001198 21.1547 4.207971 3 0 0 2 21.1560 4.207708 0.0013 0.000262 21.8854 4.068717 2 1 1 2 21.8919 4.067522 0.0065 0.001196 23.9655 3.719192 0 1 2 2 23.9704 3.718441 0.0049 0.000752 24.4601 3.644913 2 2 0 2 24.4664 3.643982 0.0063 0.000931 26.9480 3.313042 2 0 2 2 26.9547 3.312228 0.0067 0.000814 27.9760 3.193334 -1 4 1 2 27.9807 3.192807 0.0047 0.000527 29.6527 3.016110 1 2 2 2 29.6597 3.015417 0.0070 0.000693 30.6044 2.924269 4 0 1 2 30.6022 2.924476 -0.0022 -0.000207 32.5366 2.754568 1 4 0 2 32.5363 2.754592 -0.0003 -0.000023 33.0336 2.714177 5 -2 1 2 33.0344 2.714113 0.0008 0.000063 34.4896 2.602657 4 -1 2 2 34.4902 2.602610 0.0006 0.000047 36.8119 2.443356 2 -1 3 2 36.8039 2.443868 -0.0080 -0.000513 37.4805 2.401222 0 5 1 2 37.4773 2.401420 -0.0032 -0.000198 39.5372 2.280732 2 4 1 2 39.5361 2.280793 -0.0011 -0.000061 40.8881 2.208334 3 0 3 2 40.8916 2.208152 0.0035 0.000181 41.5088 2.176687 5 1 1 2 41.5087 2.176690 -0.0001 -0.000003 42.7140 2.117932 5 0 2 2 42.7148 2.117895 0.0008 0.000037 44.5696 2.033849 4 2 2 2 44.5716 2.033761 0.0020 0.000088 44.8665 2.021059 5 2 0 2 44.8605 2.021318 -0.0060 -0.000258 46.3771 1.958600 1 5 2 2 46.3692 1.958917 -0.0079 -0.000317 52.0727 1.756727 3 5 1 2 52.0718 1.756756 -0.0009 -0.000029 53.0931 1.725305 7 -1 2 2 53.0897 1.725407 -0.0034 -0.000102 53.9236 1.700647 1 3 4 2 53.9251 1.700604 0.0015 0.000044 56.2301 1.636159 0 7 2 2 56.2309 1.636138 0.0008 0.000021 57.0376 1.614874 3 2 4 2 57.0350 1.614943 -0.0026 -0.000068 61.5032 1.507779 -2 6 4 2 61.5064 1.507708 0.0032 0.000071 63.8544 1.457758 5 5 0 2 63.8625 1.457593 0.0081 0.000166 64.1652 1.451439 9 -1 1 2 64.1622 1.451499 -0.0030 -0.000060 65.6389 1.422344 3 1 5 2 65.6450 1.422226 0.0061 0.000118 66.5421 1.405195 7 1 3 2 66.5337 1.405352 -0.0084 -0.000157 66.9787 1.397083 10 -3 1 2 66.9758 1.397138 -0.0029 -0.000054 69.2998 1.355810 -3 9 3 2 69.2980 1.355841 -0.0018 -0.000031 74.2640 1.276907 1 1 6 2 74.2600 1.276966 -0.0040 -0.000059 78.6265 1.216569 -2 10 3 2 78.6344 1.216467 0.0079 0.000102 rmse = 0.00004992485 A = 14.5759(3) B = 14.5759(3) C = 7.7821(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1431.87(6)