****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050166 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.037 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.3827 3.145913 2 0 0 2 28.3810 3.146094 -0.0017 -0.000181 40.5532 2.224619 2 2 0 2 40.5531 2.224624 -0.0001 -0.000005 50.2223 1.816330 2 2 2 2 50.2203 1.816398 -0.0020 -0.000068 58.6752 1.573042 4 0 0 2 58.6750 1.573047 -0.0002 -0.000005 66.4221 1.407016 4 2 0 2 66.4242 1.406976 0.0021 0.000040 73.7351 1.284419 4 2 2 2 73.7372 1.284387 0.0021 0.000031 87.6959 1.112292 4 4 0 2 87.6940 1.112312 -0.0019 -0.000020 rmse = 0.00002296434 A = 6.29218(6) B = 6.29218(6) C = 6.29218(6) Alpha = 90. Beta = 90. Gamma = 90. Volume = 249.117(7)