****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060797 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.024 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.5373 4.788650 1 1 1 2 18.5378 4.788530 0.0005 0.000120 30.4848 2.932174 2 2 0 2 30.4828 2.932364 -0.0020 -0.000190 35.9046 2.500715 3 1 1 2 35.9044 2.500728 -0.0002 -0.000014 37.5408 2.395325 2 2 2 2 37.5580 2.394265 0.0172 0.001060 43.6398 2.073466 4 0 0 2 43.6392 2.073494 -0.0006 -0.000028 54.1594 1.692771 4 2 2 2 54.1514 1.693001 -0.0080 -0.000230 57.7345 1.596116 5 1 1 2 57.7321 1.596177 -0.0024 -0.000061 63.4116 1.466146 4 4 0 2 63.4098 1.466182 -0.0018 -0.000036 66.6713 1.402126 5 3 1 2 66.6814 1.401938 0.0101 0.000188 75.0535 1.264903 5 3 3 2 75.0593 1.264820 0.0058 0.000084 76.0891 1.250237 6 2 2 2 76.0800 1.250364 -0.0091 -0.000127 80.1380 1.196928 4 4 4 2 80.1216 1.197133 -0.0164 -0.000204 88.0641 1.108463 6 4 2 2 88.0775 1.108329 0.0134 0.000134 rmse = 0.00011979160 A =8.2940(3) B =8.2940(3) C =8.2940(3) Alpha =90 Beta =90 Gamma =90 Volume = 570.54(6)