****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050558 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.023 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.1526 7.263195 1 1 0 2 12.1495 7.265035 -0.0031 -0.001840 17.2301 5.135419 2 0 0 2 17.2242 5.137156 -0.0059 -0.001737 24.4692 3.631492 2 2 0 2 24.4622 3.632518 -0.0070 -0.001026 30.0801 2.966175 2 2 2 2 30.0826 2.965938 0.0025 0.000237 32.5709 2.744966 3 2 1 2 32.5592 2.745925 -0.0117 -0.000960 34.8825 2.568293 4 0 0 2 34.8785 2.568578 -0.0040 -0.000285 37.0669 2.421895 4 1 1 2 37.0703 2.421678 0.0034 0.000217 44.9265 2.014984 5 1 0 2 44.9271 2.014958 0.0006 0.000026 48.4656 1.875859 5 2 1 2 48.4666 1.875824 0.0010 0.000035 50.1680 1.816150 4 4 0 2 50.1648 1.816259 -0.0032 -0.000109 51.8258 1.761910 4 3 3 2 51.8220 1.762030 -0.0038 -0.000119 55.0158 1.667097 6 1 1 2 55.0296 1.666713 0.0138 0.000384 59.6218 1.548884 6 2 2 2 59.6207 1.548911 -0.0011 -0.000026 73.6729 1.284457 8 0 0 2 73.6842 1.284289 0.0113 0.000168 77.6716 1.228034 6 5 3 2 77.6730 1.228015 0.0014 0.000019 81.6144 1.178398 6 6 2 2 81.6021 1.178544 -0.0123 -0.000146 rmse = 0.00008256578 A = 10.2743(3) B = 10.2743(3) C = 10.2743(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1084.57(9)