****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050347 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 11.1278 7.986855 1 0 0 2 11.1362 7.980812 0.0084 0.006043 27.4168 3.257270 1 1 2 2 27.4255 3.256257 0.0087 0.001013 31.2316 2.866805 2 1 1 2 31.2353 2.866469 0.0037 0.000335 33.7211 2.660262 3 0 0 2 33.7210 2.660271 -0.0001 -0.000008 35.6090 2.523195 2 1 2 2 35.6137 2.522873 0.0047 0.000322 39.1672 2.301428 0 0 4 2 39.1715 2.301183 0.0043 0.000245 49.8191 1.830863 3 2 0 2 49.8173 1.830924 -0.0018 -0.000061 50.8732 1.795329 3 1 3 2 50.8799 1.795109 0.0067 0.000220 53.5731 1.710943 4 1 1 2 53.5645 1.711197 -0.0086 -0.000254 53.9075 1.701104 3 2 2 2 53.9027 1.701245 -0.0048 -0.000140 60.3417 1.534011 0 0 6 2 60.3369 1.534122 -0.0048 -0.000111 61.1986 1.514549 4 1 3 2 61.1971 1.514581 -0.0015 -0.000033 85.0925 1.139796 4 3 4 2 85.0930 1.139791 0.0005 0.000005 87.2294 1.117268 5 2 4 2 87.2330 1.117231 0.0036 0.000037 rmse = 0.00005382644 A = 9.2154(3) B = 9.2154(3) C = 9.2047(5) Alpha = 90. Beta = 90. Gamma = 120. Volume = 676.97(4)