****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070534 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.021 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.3813 3.257029 1 1 1 2 27.3803 3.257143 -0.0010 -0.000114 31.7167 2.820712 2 0 0 2 31.7161 2.820768 -0.0006 -0.000056 45.4550 1.994635 2 2 0 2 45.4562 1.994584 0.0012 0.000050 53.8710 1.701073 3 1 1 2 53.8739 1.700987 0.0029 0.000086 56.4801 1.628494 2 2 2 2 56.4772 1.628571 -0.0029 -0.000077 66.2300 1.410345 4 0 0 2 66.2280 1.410384 -0.0020 -0.000039 75.2862 1.261529 4 2 0 2 75.2892 1.261486 0.0030 0.000043 83.9862 1.151560 4 2 2 2 83.9850 1.151574 -0.0012 -0.000014 rmse = 0.00002852305 A =5.64154(6) B =5.64154(6) C =5.64154(6) Alpha =90 Beta =90 Gamma =90 Volume = 179.553(6)