****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060446 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.036 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 57.7997 1.594779 6 4 2 2 57.8132 1.594439 0.0135 0.000339 33.5887 2.668720 4 2 0 2 33.5979 2.668007 0.0092 0.000713 35.2812 2.544345 3 3 2 2 35.2884 2.543845 0.0072 0.000500 29.9616 2.983408 4 0 0 2 29.9666 2.982923 0.0050 0.000485 55.5268 1.654596 6 4 0 2 55.5256 1.654628 -0.0012 -0.000032 38.4881 2.339200 4 3 1 2 38.4745 2.339997 -0.0136 -0.000797 53.1891 1.721722 4 4 4 2 53.1735 1.722191 -0.0156 -0.000469 rmse = 0.00012119494 A =11.932(1) B =11.932(1) C =11.932(1) Alpha =90 Beta =90 Gamma =90 Volume = 1698.7(0)