****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050369 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.042 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 10.9154 8.130272 1 0 0 2 10.9210 8.126099 0.0056 0.004174 16.9009 5.254739 1 0 1 2 16.9042 5.253710 0.0033 0.001029 18.9441 4.691077 1 1 0 2 18.9420 4.691605 -0.0021 -0.000528 21.9045 4.062077 2 0 0 2 21.8992 4.063049 -0.0053 -0.000973 22.9653 3.876439 1 1 1 2 22.9600 3.877320 -0.0053 -0.000881 25.4732 3.499556 2 0 1 2 25.4745 3.499383 0.0013 0.000173 25.8893 3.444153 0 0 2 2 25.8960 3.443274 0.0067 0.000879 28.1700 3.169854 1 0 2 2 28.1651 3.170399 -0.0049 -0.000544 29.0932 3.071186 1 2 0 2 29.0914 3.071377 -0.0018 -0.000191 31.9225 2.804783 1 2 1 2 31.9195 2.805041 -0.0030 -0.000258 32.2597 2.776192 1 1 2 2 32.2633 2.775893 0.0036 0.000299 33.0875 2.708514 3 0 0 2 33.0852 2.708700 -0.0023 -0.000186 34.1453 2.626882 2 0 2 2 34.1457 2.626855 0.0004 0.000027 35.6206 2.521263 3 0 1 2 35.6285 2.520719 0.0079 0.000544 39.3209 2.291844 1 2 2 2 39.3174 2.292039 -0.0035 -0.000196 40.0169 2.253530 3 1 0 2 40.0124 2.253774 -0.0045 -0.000244 40.6340 2.220683 2 2 1 2 40.6373 2.220512 0.0033 0.000171 42.1954 2.141966 3 1 1 2 42.1951 2.141981 -0.0003 -0.000015 43.9172 2.061818 1 1 3 2 43.9145 2.061936 -0.0027 -0.000119 45.3788 1.998686 2 0 3 2 45.3809 1.998600 0.0021 0.000086 46.8664 1.938594 2 2 2 2 46.8647 1.938660 -0.0017 -0.000065 48.2673 1.885501 3 1 2 2 48.2609 1.885738 -0.0064 -0.000237 48.8522 1.864265 3 2 0 2 48.8525 1.864255 0.0003 0.000010 49.5757 1.838715 1 2 3 2 49.5757 1.838714 0.0000 0.000002 50.7343 1.799375 2 3 1 2 50.7310 1.799484 -0.0033 -0.000110 51.5334 1.773311 1 4 0 2 51.5350 1.773260 0.0016 0.000051 53.1963 1.721686 0 0 4 2 53.1979 1.721637 0.0016 0.000049 56.0910 1.639433 2 3 2 2 56.0925 1.639394 0.0015 0.000039 57.2860 1.608016 1 3 3 2 57.2783 1.608214 -0.0077 -0.000198 60.2488 1.535774 4 2 0 2 60.2525 1.535688 0.0037 0.000085 60.7156 1.525071 3 3 1 2 60.7170 1.525040 0.0014 0.000031 63.2575 1.469727 5 0 2 2 63.2574 1.469730 -0.0001 -0.000003 64.0705 1.453012 3 0 4 2 64.0719 1.452984 0.0014 0.000028 69.9885 1.343847 5 1 2 2 69.9936 1.343762 0.0051 0.000086 71.9758 1.311530 3 4 1 2 71.9794 1.311473 0.0036 0.000057 72.6300 1.301313 2 5 0 2 72.6362 1.301217 0.0062 0.000096 75.6425 1.256765 1 2 5 2 75.6447 1.256734 0.0022 0.000032 78.5645 1.217153 5 2 2 2 78.5607 1.217203 -0.0038 -0.000049 88.9404 1.099971 5 3 2 2 88.9338 1.100036 -0.0066 -0.000065 rmse = 0.00004200936 A = 9.3832(1) B = 9.3832(1) C = 6.8865(2) Alpha = 90. Beta = 90. Gamma = 120. Volume = 525.09(2)