****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060499 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.080 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 30.1226 2.972059 4 0 0 2 30.1225 2.972068 -0.0001 -0.000009 33.7694 2.658206 4 2 0 2 33.7682 2.658298 -0.0012 -0.000092 35.4673 2.534456 3 3 2 2 35.4654 2.534588 -0.0019 -0.000132 37.0936 2.426744 4 2 2 2 37.0946 2.426683 0.0010 0.000060 38.6677 2.331293 4 3 1 2 38.6645 2.331482 -0.0032 -0.000189 41.6588 2.170232 5 2 1 2 41.6536 2.170492 -0.0052 -0.000260 43.0766 2.101894 4 4 0 2 43.0836 2.101569 0.0070 0.000325 47.1673 1.928383 6 1 1 2 47.1634 1.928532 -0.0039 -0.000149 48.4642 1.879680 6 2 0 2 48.4636 1.879701 -0.0006 -0.000020 53.4233 1.716032 4 4 4 2 53.4269 1.715924 0.0036 0.000108 55.7931 1.648521 6 4 0 2 55.7899 1.648607 -0.0032 -0.000086 58.0889 1.588621 6 4 2 2 58.0882 1.588637 -0.0007 -0.000016 62.5288 1.485917 8 0 0 2 62.5233 1.486034 -0.0055 -0.000117 63.5985 1.463445 7 4 1 2 63.6033 1.463345 0.0048 0.000100 70.9162 1.329135 8 4 0 2 70.9154 1.329149 -0.0008 -0.000014 72.9372 1.297168 8 4 2 2 72.9406 1.297117 0.0034 0.000051 74.9378 1.267382 6 6 4 2 74.9439 1.267294 0.0061 0.000088 79.8713 1.200959 8 5 3 2 79.8763 1.200897 0.0050 0.000062 82.7974 1.165736 10 2 0 2 82.7970 1.165741 -0.0004 -0.000005 88.5975 1.103717 8 6 4 2 88.5893 1.103798 -0.0082 -0.000081 rmse = 0.00005264053 A = 11.8882(2) B = 11.8882(2) C = 11.8882(2) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1680.18(7)