****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060849 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 27.5589 3.237903 1 1 1 2 27.5579 3.238019 -0.0010 -0.000117 31.9231 2.804029 2 0 0 2 31.9210 2.804207 -0.0021 -0.000178 45.7535 1.982833 2 2 0 2 45.7525 1.982874 -0.0010 -0.000040 54.2355 1.690863 3 1 1 2 54.2308 1.691000 -0.0047 -0.000137 56.8509 1.619080 2 2 2 2 56.8536 1.619010 0.0027 0.000071 66.6751 1.402242 4 0 0 2 66.6826 1.402103 0.0075 0.000139 73.5824 1.286672 3 3 1 2 73.5833 1.286658 0.0009 0.000014 75.8281 1.254033 4 2 0 2 75.8248 1.254079 -0.0033 -0.000046 84.6097 1.144796 4 2 2 2 84.6082 1.144813 -0.0015 -0.000016 rmse = 0.00004708629 A =5.60841(9) B =5.60841(9) C =5.60841(9) Alpha =90 Beta =90 Gamma =90 Volume = 176.409(9)