****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050084 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.101 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 36.0311 2.497347 3 1 3 2 36.0237 2.497844 -0.0074 -0.000498 41.6479 2.171784 3 0 5 2 41.6426 2.172048 -0.0053 -0.000264 44.7965 2.025829 2 2 6 2 44.7918 2.026032 -0.0047 -0.000203 36.2588 2.482141 2 1 5 2 36.2550 2.482394 -0.0038 -0.000254 19.6331 4.540984 1 0 3 2 19.6305 4.541576 -0.0026 -0.000591 37.0336 2.431828 1 1 6 2 37.0326 2.431890 -0.0010 -0.000061 26.6635 3.352922 1 1 4 2 26.6635 3.352915 0.0000 0.000006 87.2890 1.117084 3 1 13 2 87.2892 1.117082 0.0002 0.000002 31.8618 2.815013 2 1 4 2 31.8647 2.814765 0.0029 0.000248 41.0604 2.201568 2 1 6 2 41.0640 2.201381 0.0036 0.000186 24.9638 3.578149 2 1 2 2 24.9685 3.577486 0.0047 0.000664 22.5892 3.950314 0 0 4 2 22.5939 3.949492 0.0047 0.000822 30.0532 2.980743 1 0 5 2 30.0587 2.980212 0.0055 0.000531 47.7689 1.906210 4 1 4 2 47.7752 1.905974 0.0063 0.000236 11.4247 7.807408 1 0 1 2 11.4326 7.801957 0.0079 0.005451 rmse = 0.00003972205 A = 8.9724(7) B = 8.9724(7) C = 15.7979(5) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1271.8(2)