****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060656 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 30.1336 2.969463 2 2 0 2 30.1283 2.969979 -0.0053 -0.000516 35.4725 2.532995 3 1 1 2 35.4752 2.532806 0.0027 0.000189 43.0961 2.100248 4 0 0 2 43.0995 2.100092 0.0034 0.000156 56.9750 1.616636 5 1 1 2 56.9744 1.616652 -0.0006 -0.000016 62.5581 1.484951 4 4 0 2 62.5563 1.484989 -0.0018 -0.000039 73.9887 1.281056 5 3 3 2 73.9895 1.281044 0.0008 0.000012 rmse = 0.00002814180 A = 8.4003(1) B = 8.4003(1) C = 8.4003(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 592.78(3)