****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040031 Symmetry constraint is: HEXAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.035 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 20.8943 4.255073 1 0 0 2 20.8936 4.255215 -0.0007 -0.000142 26.6737 3.343570 1 0 1 2 26.6764 3.343238 0.0027 0.000332 36.5833 2.456547 1 1 0 2 36.5802 2.456749 -0.0031 -0.000203 39.4985 2.281534 1 0 2 2 39.5069 2.281068 0.0084 0.000466 42.4893 2.127467 2 0 0 2 42.4864 2.127607 -0.0029 -0.000140 45.8297 1.979750 2 0 1 2 45.8307 1.979710 0.0010 0.000040 50.1837 1.817590 1 1 2 2 50.1789 1.817754 -0.0048 -0.000164 54.9150 1.671551 2 0 2 2 54.9126 1.671619 -0.0024 -0.000068 59.9934 1.541536 2 1 1 2 59.9948 1.541504 0.0014 0.000032 67.7788 1.382075 2 1 2 2 67.7809 1.382037 0.0021 0.000038 75.6955 1.255914 3 0 2 2 75.6971 1.255892 0.0016 0.000022 79.9256 1.199712 2 1 3 2 79.9238 1.199734 -0.0018 -0.000022 rmse = 0.00003783684 A = 4.9134(2) B = 4.9134(2) C = 5.4042(4) Alpha = 90. Beta = 90. Gamma = 120. Volume = 112.991(5)