****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060059 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.081 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 24.1007 3.701877 2 1 0 2 24.1013 3.701788 0.0006 0.000089 26.4292 3.379768 2 1 1 2 26.4333 3.379254 0.0041 0.000514 37.6927 2.389498 2 2 2 2 37.6928 2.389494 0.0001 0.000004 40.8395 2.211981 3 2 1 2 40.8345 2.212241 -0.0050 -0.000260 46.5876 1.951088 4 1 1 2 46.5895 1.951013 0.0019 0.000075 65.8046 1.419576 5 3 0 2 65.8049 1.419571 0.0003 0.000005 rmse = 0.00002629763 A =8.2774(2) B =8.2774(2) C =8.2774(2) Alpha =90 Beta =90 Gamma =90 Volume = 567.14(4)