****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060661 Symmetry constraint is: CUBIC Wavelength #1 = 0.710710 Wavelength #2 = 0.709270 Wavelength #3 = 0.713590 Refinement after correcting for machine error MACHINE ERROR: 0.096 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.2120 3.308091 1 1 1 2 12.1898 3.314049 -0.0222 -0.005958 14.1074 2.868471 2 0 0 2 14.0995 2.870051 -0.0079 -0.001580 20.0279 2.029803 2 2 0 2 20.0316 2.029433 0.0037 0.000370 24.6067 1.657893 2 2 2 2 24.6198 1.657025 0.0131 0.000868 28.5234 1.434816 4 0 0 2 28.5191 1.435025 -0.0043 -0.000210 31.9905 1.283217 4 2 0 2 31.9826 1.283526 -0.0079 -0.000309 35.1429 1.171594 4 2 2 2 35.1398 1.171693 -0.0031 -0.000100 40.7996 1.015114 4 4 0 2 40.8163 1.014716 0.0167 0.000397 48.2978 0.865228 6 2 2 2 48.2904 0.865353 -0.0074 -0.000125 rmse = 0.00037538465 A =5.7401(5) B =5.7401(5) C =5.7401(5) Alpha =90 Beta =90 Gamma =90 Volume = 189.13(5)