****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060548_FlouriteXrayPowderProfile_processed Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.045 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.3108 3.154707 1 1 1 2 28.3083 3.154975 -0.0025 -0.000268 47.0403 1.931940 2 2 0 2 47.0382 1.932020 -0.0021 -0.000080 55.7922 1.647590 3 1 1 2 55.7907 1.647632 -0.0015 -0.000042 68.6830 1.366237 4 0 0 2 68.6883 1.366144 0.0053 0.000093 75.8648 1.253674 3 3 1 2 75.8658 1.253660 0.0010 0.000014 87.3963 1.115423 4 2 2 2 87.3935 1.115452 -0.0028 -0.000029 rmse = 0.00004094071 A = 5.46457(9) B = 5.46457(9) C = 5.46457(9) Alpha = 90. Beta = 90. Gamma = 90. Volume = 163.181(8)