****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060452 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.063 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 30.1931 2.963581 4 0 0 2 30.1966 2.963242 0.0035 0.000339 33.8525 2.650524 4 2 0 2 33.8541 2.650404 0.0016 0.000120 35.5555 2.527152 3 3 2 2 35.5568 2.527061 0.0013 0.000091 37.1930 2.419373 4 2 2 2 37.1914 2.419477 -0.0016 -0.000103 38.7658 2.324597 4 3 1 2 38.7665 2.324558 0.0007 0.000039 41.7660 2.164032 5 2 1 2 41.7657 2.164046 -0.0003 -0.000014 43.2019 2.095268 4 4 0 2 43.2006 2.095328 -0.0013 -0.000060 47.2975 1.922698 5 3 2 2 47.2947 1.922805 -0.0028 -0.000107 48.5924 1.874378 6 2 0 2 48.5996 1.874119 0.0072 0.000259 53.5856 1.710692 4 4 4 2 53.5810 1.710828 -0.0046 -0.000137 55.9529 1.643711 6 4 0 2 55.9529 1.643711 0.0000 0.000000 58.2602 1.583917 6 4 2 2 58.2601 1.583919 -0.0001 -0.000003 62.7123 1.481632 8 0 0 2 62.7128 1.481621 0.0005 0.000011 71.1407 1.325203 8 4 0 2 71.1408 1.325202 0.0001 0.000001 73.1770 1.293237 8 4 2 2 73.1752 1.293265 -0.0018 -0.000027 75.1927 1.263462 6 6 4 2 75.1879 1.263531 -0.0048 -0.000069 80.1390 1.197398 9 4 1 2 80.1444 1.197330 0.0054 0.000068 88.9047 1.100522 10 4 0 2 88.9049 1.100520 0.0002 0.000002 rmse = 0.00003683116 A = 11.8529(1) B = 11.8529(1) C = 11.8529(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1665.25(5)