****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R070416 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.067 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 38.1692 2.359819 1 1 1 2 38.1673 2.359931 -0.0019 -0.000112 44.3412 2.044118 2 0 0 2 44.3494 2.043760 0.0082 0.000358 64.4948 1.444949 2 2 0 2 64.4844 1.445157 -0.0104 -0.000207 77.4231 1.232554 3 1 1 2 77.4321 1.232434 0.0090 0.000121 81.5760 1.179924 2 2 2 2 81.5725 1.179965 -0.0035 -0.000041 rmse = 0.00010641971 A =4.0875(2) B =4.0875(2) C =4.0875(2) Alpha =90 Beta =90 Gamma =90 Volume = 68.29(1)