****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050032 Symmetry constraint is: MONOCLINIC2 Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 Number of iterations = 0 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.3668 7.170736 0 2 0 2 12.3751 7.165908 0.0083 0.004828 19.4963 4.557095 0 0 1 2 19.4959 4.557191 -0.0004 -0.000096 19.8864 4.468421 1 1 0 2 19.8884 4.467985 0.0020 0.000437 20.4653 4.343104 0 1 1 2 20.4662 4.342922 0.0009 0.000182 23.1419 3.845747 0 2 1 2 23.1438 3.845439 0.0019 0.000308 24.8619 3.583089 0 4 0 2 24.8629 3.582954 0.0010 0.000135 25.4541 3.500943 -1 1 1 2 25.4515 3.501296 -0.0026 -0.000352 27.0501 3.297639 0 3 1 2 27.0514 3.297480 0.0013 0.000158 27.6726 3.224765 -1 2 1 2 27.6749 3.224501 0.0023 0.000264 30.3032 2.950238 1 1 1 2 30.3065 2.949921 0.0033 0.000318 31.0503 2.880858 -1 3 1 2 31.0541 2.880511 0.0038 0.000346 31.3936 2.850099 1 4 0 2 31.3955 2.849930 0.0019 0.000169 31.7789 2.816380 0 4 1 2 31.7758 2.816651 -0.0031 -0.000270 32.2244 2.778413 1 2 1 2 32.2219 2.778622 -0.0025 -0.000209 35.2953 2.543161 -1 4 1 2 35.2935 2.543285 -0.0018 -0.000124 36.7214 2.447512 1 5 0 2 36.7216 2.447501 0.0002 0.000010 37.6645 2.388311 0 6 0 2 37.6592 2.388636 -0.0053 -0.000325 38.2807 2.351238 2 0 0 2 38.2819 2.351167 0.0012 0.000071 39.5486 2.278667 0 0 2 2 39.5499 2.278596 0.0013 0.000071 39.8819 2.260373 -2 0 1 2 39.8801 2.260470 -0.0018 -0.000097 40.0639 2.250514 0 1 2 2 40.0673 2.250332 0.0034 0.000183 41.3085 2.185482 -1 1 2 2 41.3072 2.185545 -0.0013 -0.000064 41.5867 2.171490 0 2 2 2 41.5873 2.171461 0.0006 0.000030 43.5666 2.077208 1 5 1 2 43.5666 2.077210 0.0000 -0.000002 44.3246 2.043402 -2 3 1 2 44.3274 2.043277 0.0028 0.000124 45.1754 2.006846 -1 3 2 2 45.1758 2.006828 0.0004 0.000019 45.5275 1.992129 -1 6 1 2 45.5267 1.992164 -0.0008 -0.000034 46.5154 1.952064 2 0 1 2 46.5119 1.952201 -0.0035 -0.000137 47.2694 1.922648 0 4 2 2 47.2675 1.922720 -0.0019 -0.000072 48.7519 1.867550 0 7 1 2 48.7510 1.867581 -0.0009 -0.000031 49.1106 1.854736 1 2 2 2 49.1063 1.854888 -0.0043 -0.000152 50.5370 1.805646 -2 0 2 2 50.5458 1.805352 0.0088 0.000294 50.9589 1.791673 0 8 0 2 50.9649 1.791477 0.0060 0.000195 52.2401 1.750677 -1 5 2 2 52.2332 1.750891 -0.0069 -0.000214 55.0702 1.667159 0 8 1 2 55.0660 1.667277 -0.0042 -0.000118 56.7166 1.622580 -1 6 2 2 56.7104 1.622744 -0.0062 -0.000164 59.1414 1.561668 -3 1 1 2 59.1404 1.561691 -0.0010 -0.000023 60.0491 1.540200 1 8 1 2 60.0559 1.540043 0.0068 0.000158 61.4982 1.507317 2 0 2 2 61.5020 1.507234 0.0038 0.000084 61.9851 1.496634 1 6 2 2 61.9846 1.496646 -0.0005 -0.000011 68.6175 1.367176 0 10 1 2 68.6180 1.367167 0.0005 0.000009 69.5736 1.350698 1 2 3 2 69.5694 1.350768 -0.0042 -0.000070 70.2919 1.338638 -2 3 3 2 70.2913 1.338647 -0.0006 -0.000009 73.7499 1.284152 1 4 3 2 73.7559 1.284063 0.0060 0.000089 74.8018 1.268672 -3 5 2 2 74.8023 1.268665 0.0005 0.000007 75.1990 1.262950 3 5 1 2 75.1960 1.262994 -0.0030 -0.000044 rmse = 0.00003946700 A = 4.7792(1) B = 14.3318(3) C = 4.6316(1) Alpha = 90. Beta = 100.290(2) Gamma = 90. Volume = 312.143(9)