****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050546 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.023 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 29.6391 3.013834 2 2 2 2 29.6329 3.014454 -0.0062 -0.000620 49.3409 1.846239 4 4 0 2 49.3486 1.845969 0.0077 0.000271 58.6163 1.574149 6 2 2 2 58.6123 1.574247 -0.0040 -0.000098 rmse = 0.00007741350 A =10.4424(8) B =10.4424(8) C =10.4424(8) Alpha =90 Beta =90 Gamma =90 Volume = 1138.7(3)