****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060423 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.058 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 29.9317 2.988416 4 0 0 2 29.9338 2.988205 0.0021 0.000210 33.5563 2.672884 4 2 0 2 33.5583 2.672732 0.0020 0.000152 35.2441 2.548442 3 3 2 2 35.2454 2.548350 0.0013 0.000092 36.8663 2.439767 4 2 2 2 36.8648 2.439860 -0.0015 -0.000093 38.4199 2.344458 4 3 1 2 38.4253 2.344141 0.0054 0.000317 41.3921 2.182481 5 2 1 2 41.3962 2.182277 0.0041 0.000205 46.8694 1.939080 5 3 2 2 46.8713 1.939004 0.0019 0.000076 48.1660 1.889802 6 2 0 2 48.1632 1.889907 -0.0028 -0.000105 53.0922 1.725284 4 4 4 2 53.0936 1.725241 0.0014 0.000043 55.4531 1.657212 6 4 0 2 55.4405 1.657558 -0.0126 -0.000347 57.7251 1.597205 6 4 2 2 57.7228 1.597263 -0.0023 -0.000058 70.4488 1.336440 8 4 0 2 70.4533 1.336366 0.0045 0.000074 72.4608 1.304176 8 4 2 2 72.4618 1.304160 0.0010 0.000016 rmse = 0.00005357767 A = 11.9528(3) B = 11.9528(3) C = 11.9528(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1707.6(1)