****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R061003 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 14.7598 6.023328 1 1 1 2 14.7721 6.018325 0.0123 0.005003 28.4352 3.143322 3 1 1 2 28.4385 3.142968 0.0033 0.000354 29.7242 3.009579 2 2 2 2 29.7284 3.009163 0.0042 0.000417 34.4474 2.606182 4 0 0 2 34.4497 2.606011 0.0023 0.000170 45.2260 2.006050 3 3 3 2 45.2246 2.006108 -0.0014 -0.000059 49.4855 1.842656 4 4 0 2 49.4834 1.842728 -0.0021 -0.000072 51.9112 1.762002 5 3 1 2 51.9117 1.761985 0.0005 0.000016 58.0331 1.589637 5 3 3 2 58.0325 1.589652 -0.0006 -0.000015 58.7702 1.571422 6 2 2 2 58.7677 1.571484 -0.0025 -0.000062 61.6537 1.504584 4 4 4 2 61.6538 1.504581 0.0001 0.000002 63.7662 1.459683 5 5 1 2 63.7674 1.459658 0.0012 0.000025 69.2345 1.357030 7 3 1 2 69.2307 1.357095 -0.0038 -0.000065 72.5422 1.303027 8 0 0 2 72.5436 1.303006 0.0014 0.000021 79.6392 1.203686 7 5 1 2 79.6409 1.203665 0.0017 0.000021 80.2794 1.195684 6 6 2 2 80.2765 1.195720 -0.0029 -0.000036 82.8084 1.165433 8 4 0 2 82.8075 1.165444 -0.0009 -0.000010 89.7060 1.092773 9 3 1 2 89.7098 1.092737 0.0038 0.000036 rmse = 0.00003044620 A =10.42405(8) B =10.42405(8) C =10.42405(8) Alpha =90 Beta =90 Gamma =90 Volume = 1132.68(3)