****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070338 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.069 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.4662 3.252680 1 1 1 2 27.4743 3.251732 0.0081 0.000948 31.8117 2.816609 2 0 0 2 31.8178 2.816082 0.0061 0.000527 45.5784 1.991489 2 2 0 2 45.5837 1.991271 0.0053 0.000218 56.6344 1.625675 2 2 2 2 56.6272 1.625866 -0.0072 -0.000191 66.4070 1.407908 4 0 0 2 66.3999 1.408041 -0.0071 -0.000133 75.4851 1.259374 4 2 0 2 75.4839 1.259390 -0.0012 -0.000016 84.1982 1.149728 4 2 2 2 84.2043 1.149661 0.0061 0.000067 rmse = 0.00007461835 A =5.6322(2) B =5.6322(2) C =5.6322(2) Alpha =90 Beta =90 Gamma =90 Volume = 178.66(2)