****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050190 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.052 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.5664 3.127740 1 1 1 2 28.5680 3.127567 0.0016 0.000174 33.1018 2.708148 2 0 0 2 33.0967 2.708552 -0.0051 -0.000404 37.1274 2.422820 2 1 0 2 37.1308 2.422603 0.0034 0.000217 40.8224 2.211362 2 1 1 2 40.8193 2.211524 -0.0031 -0.000162 47.4810 1.915272 2 2 0 2 47.4820 1.915236 0.0010 0.000036 59.0753 1.563706 2 2 2 2 59.0721 1.563783 -0.0032 -0.000077 61.7373 1.502456 3 0 2 2 61.7383 1.502434 0.0010 0.000022 64.3366 1.447834 3 2 1 2 64.3392 1.447782 0.0026 0.000052 79.0246 1.211338 4 2 0 2 79.0274 1.211301 0.0028 0.000036 81.3789 1.182113 4 2 1 2 81.3792 1.182109 0.0003 0.000004 83.7162 1.154932 3 3 2 2 83.7163 1.154931 0.0001 0.000002 88.3659 1.105732 4 2 2 2 88.3629 1.105762 -0.0030 -0.000030 rmse = 0.00003067527 A = 5.41710(5) B = 5.41710(5) C = 5.41710(5) Alpha = 90. Beta = 90. Gamma = 90. Volume = 158.965(4)