****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050446 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.044 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 31.0108 2.885384 4 0 0 2 31.0119 2.885281 0.0011 0.000103 34.7743 2.580845 4 2 0 2 34.7767 2.580674 0.0024 0.000172 36.5296 2.460609 3 3 2 2 36.5301 2.460576 0.0005 0.000033 38.2109 2.355993 4 2 2 2 38.2138 2.355822 0.0029 0.000171 39.8349 2.263500 4 3 1 2 39.8367 2.263401 0.0018 0.000099 42.9284 2.107110 5 2 1 2 42.9284 2.107111 0.0000 -0.000002 48.6357 1.872119 6 1 1 2 48.6330 1.872218 -0.0027 -0.000099 49.9822 1.824749 6 2 0 2 49.9804 1.824812 -0.0018 -0.000063 55.1270 1.665864 4 4 4 2 55.1287 1.665818 0.0017 0.000046 57.5833 1.600452 6 4 0 2 57.5827 1.600466 -0.0006 -0.000014 59.9748 1.542174 6 4 2 2 59.9717 1.542248 -0.0031 -0.000073 64.5895 1.442607 8 0 0 2 64.5878 1.442641 -0.0017 -0.000033 65.7131 1.420618 7 4 1 2 65.7133 1.420614 0.0002 0.000004 73.3477 1.290358 8 4 0 2 73.3491 1.290337 0.0014 0.000021 75.4708 1.259221 8 4 2 2 75.4695 1.259240 -0.0013 -0.000019 77.5674 1.230318 6 6 4 2 77.5696 1.230288 0.0022 0.000030 82.7525 1.165833 8 5 3 2 82.7528 1.165830 0.0003 0.000003 rmse = 0.00002110167 A = 11.54112(7) B = 11.54112(7) C = 11.54112(7) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1537.24(3)