****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R140763XrayPowderProfile Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: 0.097 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 29.4694 3.018828 1 1 0 2 29.4740 3.018367 0.0046 0.000461 36.3301 2.464455 1 1 1 2 36.3296 2.464487 -0.0005 -0.000032 42.2168 2.134216 2 0 0 2 42.2149 2.134308 -0.0019 -0.000092 61.2845 1.509168 2 2 0 2 61.2838 1.509184 -0.0007 -0.000016 73.4281 1.287025 3 1 1 2 73.4274 1.287036 -0.0007 -0.000011 77.2819 1.232260 2 2 2 2 77.2831 1.232243 0.0012 0.000016 rmse = 0.00002003860 A =4.26862(4) B =4.26862(4) C =4.26862(4) Alpha =90 Beta =90 Gamma =90 Volume = 77.779(2)