****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060359 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.066 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.2325 4.879232 0 0 2 2 18.2455 4.875773 0.0130 0.003460 25.1181 3.551591 1 1 0 2 25.1245 3.550694 0.0064 0.000897 31.1956 2.870670 1 1 2 2 31.2001 2.870264 0.0045 0.000406 34.5230 2.600692 2 0 2 2 34.5196 2.600941 -0.0034 -0.000249 36.9021 2.438000 0 0 4 2 36.9039 2.437886 0.0018 0.000114 39.8999 2.261159 2 1 1 2 39.9006 2.261123 0.0007 0.000035 44.2076 2.049972 3 0 0 2 44.2071 2.049994 -0.0005 -0.000022 45.1393 2.009739 1 1 4 2 45.1386 2.009770 -0.0007 -0.000031 48.1771 1.889694 3 0 2 2 48.1754 1.889757 -0.0017 -0.000063 51.4962 1.775265 2 2 0 2 51.4936 1.775347 -0.0026 -0.000082 55.0680 1.668127 2 2 2 2 55.0653 1.668202 -0.0027 -0.000075 56.6395 1.625461 0 0 6 2 56.6472 1.625258 0.0077 0.000204 58.8715 1.568975 3 0 4 2 58.8704 1.569003 -0.0011 -0.000028 62.9005 1.477711 1 1 6 2 62.8962 1.477802 -0.0043 -0.000092 64.9911 1.435088 2 2 4 2 64.9889 1.435132 -0.0022 -0.000044 70.1207 1.342029 4 1 0 2 70.1203 1.342036 -0.0004 -0.000007 73.1366 1.293899 4 1 2 2 73.1354 1.293917 -0.0012 -0.000018 74.5023 1.273505 3 0 6 2 74.4980 1.273567 -0.0043 -0.000062 80.0275 1.198825 2 2 6 2 80.0306 1.198786 0.0031 0.000039 81.2663 1.183634 3 3 0 2 81.2721 1.183565 0.0058 0.000070 81.9344 1.175657 4 1 4 2 81.9334 1.175669 -0.0010 -0.000012 rmse = 0.00004375237 A = 7.1013(1) B = 7.1013(1) C = 9.7515(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 425.88(1)