****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050115 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.059 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 28.3176 3.155461 1 1 1 2 28.3231 3.154862 0.0055 0.000599 47.0552 1.931893 2 2 0 2 47.0537 1.931951 -0.0015 -0.000057 55.8083 1.647525 3 1 1 2 55.8065 1.647573 -0.0018 -0.000048 68.7056 1.366082 4 0 0 2 68.7048 1.366095 -0.0008 -0.000014 75.8811 1.253637 3 3 1 2 75.8827 1.253615 0.0016 0.000022 87.4111 1.115412 4 2 2 2 87.4111 1.115412 0.0000 0.000000 rmse = 0.00002358822 A = 5.46438(5) B = 5.46438(5) C = 5.46438(5) Alpha = 90. Beta = 90. Gamma = 90. Volume = 163.163(5)