****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060445 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 31.1495 2.873565 4 0 0 2 31.1499 2.873532 0.0004 0.000034 34.9305 2.570226 4 2 0 2 34.9314 2.570165 0.0009 0.000062 36.6939 2.450479 3 3 2 2 36.6927 2.450556 -0.0012 -0.000077 38.3830 2.346291 4 2 2 2 38.3840 2.346229 0.0010 0.000062 40.0129 2.254268 4 3 1 2 40.0145 2.254184 0.0016 0.000085 43.1219 2.098469 5 2 1 2 43.1206 2.098531 -0.0013 -0.000062 48.8557 1.864485 6 1 1 2 48.8527 1.864594 -0.0030 -0.000108 55.3819 1.659016 4 4 4 2 55.3813 1.659034 -0.0006 -0.000018 57.8480 1.593955 6 4 0 2 57.8483 1.593949 0.0003 0.000007 60.2506 1.535955 6 4 2 2 60.2501 1.535967 -0.0005 -0.000012 64.8900 1.436807 8 0 0 2 64.8921 1.436766 0.0021 0.000041 73.7029 1.285132 8 4 0 2 73.7062 1.285082 0.0033 0.000050 75.8362 1.254170 8 4 2 2 75.8403 1.254112 0.0041 0.000058 77.9614 1.225186 6 6 4 2 77.9545 1.225278 -0.0069 -0.000092 rmse = 0.00003751356 A = 11.4941(1) B = 11.4941(1) C = 11.4941(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1518.54(6)