****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060441 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.065 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 31.0362 2.884949 4 0 0 2 31.0358 2.884985 -0.0004 -0.000036 34.8000 2.580479 4 2 0 2 34.8010 2.580409 0.0010 0.000070 36.5558 2.460245 3 3 2 2 36.5546 2.460324 -0.0012 -0.000078 38.2351 2.355780 4 2 2 2 38.2385 2.355580 0.0034 0.000200 39.8629 2.263097 4 3 1 2 39.8616 2.263169 -0.0013 -0.000071 42.9487 2.107125 5 2 1 2 42.9536 2.106895 0.0049 0.000229 48.6575 1.872076 6 1 1 2 48.6589 1.872026 0.0014 0.000051 50.0130 1.824401 6 2 0 2 50.0065 1.824625 -0.0065 -0.000224 55.1575 1.665588 4 4 4 2 55.1554 1.665647 -0.0021 -0.000059 57.6124 1.600236 6 4 0 2 57.6098 1.600302 -0.0026 -0.000066 59.9982 1.542109 6 4 2 2 59.9990 1.542089 0.0008 0.000020 64.6100 1.442609 8 0 0 2 64.6159 1.442493 0.0059 0.000117 73.3826 1.290142 8 4 0 2 73.3784 1.290205 -0.0042 -0.000063 75.4994 1.259107 8 4 2 2 75.4992 1.259111 -0.0002 -0.000003 77.5974 1.230192 6 6 4 2 77.5997 1.230162 0.0023 0.000030 rmse = 0.00003938560 A = 11.5399(2) B = 11.5399(2) C = 11.5399(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1536.77(6)