****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060279 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.108 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 74.4752 1.274513 8 4 2 2 74.4851 1.274368 0.0099 0.000145 63.7874 1.460120 8 0 0 2 63.7946 1.459972 0.0072 0.000148 48.0775 1.894932 6 1 1 2 48.0835 1.894710 0.0060 0.000222 56.8991 1.619743 6 4 0 2 56.9010 1.619694 0.0019 0.000049 34.4166 2.611583 4 2 0 2 34.4153 2.611678 -0.0013 -0.000095 54.4860 1.685779 4 4 4 2 54.4842 1.685831 -0.0018 -0.000052 30.7015 2.919719 4 0 0 2 30.6991 2.919945 -0.0024 -0.000226 37.8116 2.383861 4 2 2 2 37.8073 2.384125 -0.0043 -0.000264 59.2572 1.560669 6 4 2 2 59.2527 1.560776 -0.0045 -0.000107 76.5516 1.244981 6 6 4 2 76.5453 1.245069 -0.0063 -0.000087 72.4110 1.305729 8 4 0 2 72.4040 1.305839 -0.0070 -0.000110 rmse = 0.00007544956 A =11.6798(3) B =11.6798(3) C =11.6798(3) Alpha =90 Beta =90 Gamma =90 Volume = 1593.3(1)