****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050356 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.037 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 13.9699 6.350964 1 0 1 2 13.9800 6.346374 0.0101 0.004590 17.8664 4.970792 0 2 1 2 17.8768 4.967907 0.0104 0.002885 19.2756 4.609744 3 0 0 2 19.2778 4.609213 0.0022 0.000531 21.0746 4.219430 2 1 1 2 21.0822 4.217924 0.0076 0.001505 22.2858 3.992388 2 2 0 2 22.2897 3.991695 0.0039 0.000692 25.7749 3.458526 0 1 2 2 25.7782 3.458086 0.0033 0.000440 26.3972 3.378273 1 3 1 2 26.3922 3.378904 -0.0050 -0.000632 29.6258 3.016583 4 1 0 2 29.6172 3.017438 -0.0086 -0.000855 30.3165 2.949326 1 2 2 2 30.3221 2.948792 0.0056 0.000534 30.8513 2.899346 3 2 1 2 30.8525 2.899234 0.0012 0.000112 34.7987 2.578610 0 5 1 2 34.7934 2.578990 -0.0053 -0.000380 38.3780 2.345714 5 1 1 2 38.3768 2.345782 -0.0012 -0.000068 41.2947 2.186369 5 0 2 2 41.2894 2.186639 -0.0053 -0.000270 41.6940 2.166330 4 3 1 2 41.6966 2.166201 0.0026 0.000129 44.8074 2.022641 1 6 1 2 44.8127 2.022413 0.0053 0.000228 47.4069 1.917529 3 4 2 2 47.4011 1.917749 -0.0058 -0.000220 48.6986 1.869605 1 4 3 2 48.7101 1.869189 0.0115 0.000416 49.1986 1.851753 6 2 1 2 49.1922 1.851980 -0.0064 -0.000226 55.4793 1.655925 0 6 3 2 55.4777 1.655969 -0.0016 -0.000044 57.7247 1.596695 5 5 0 2 57.7254 1.596678 0.0007 0.000017 61.8301 1.500097 0 5 4 2 61.8253 1.500202 -0.0048 -0.000105 69.1769 1.357539 10 0 1 2 69.1756 1.357562 -0.0013 -0.000023 74.7635 1.269281 5 0 5 2 74.7639 1.269275 0.0004 0.000006 76.9847 1.238084 0 11 1 2 76.9884 1.238034 0.0037 0.000051 rmse = 0.00004961398 A = 15.9667(4) B = 15.9667(4) C = 7.1431(3) Alpha = 90. Beta = 90. Gamma = 120. Volume = 1577.08(8)