****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060151 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.073 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.8173 6.003167 1 1 1 2 14.8264 5.999488 0.0091 0.003679 28.5341 3.133476 3 1 1 2 28.5373 3.133130 0.0032 0.000346 29.8297 2.999928 2 2 2 2 29.8316 2.999744 0.0019 0.000184 34.5677 2.597945 4 0 0 2 34.5689 2.597854 0.0012 0.000090 45.3841 1.999747 3 3 3 2 45.3821 1.999829 -0.0020 -0.000082 49.6596 1.836867 4 4 0 2 49.6569 1.836960 -0.0027 -0.000093 52.1012 1.756261 5 3 1 2 52.0946 1.756470 -0.0066 -0.000209 58.2354 1.584785 5 3 3 2 58.2398 1.584676 0.0044 0.000109 58.9784 1.566555 6 2 2 2 58.9780 1.566565 -0.0004 -0.000011 61.8840 1.499702 4 4 4 2 61.8762 1.499872 -0.0078 -0.000170 63.9927 1.455217 5 5 1 2 63.9990 1.455089 0.0063 0.000127 69.4884 1.352820 7 3 1 2 69.4868 1.352847 -0.0016 -0.000027 72.8075 1.299049 8 0 0 2 72.8154 1.298927 0.0079 0.000121 80.5864 1.191994 6 6 2 2 80.5877 1.191977 0.0013 0.000016 83.1371 1.161745 8 4 0 2 83.1326 1.161796 -0.0045 -0.000051 rmse = 0.00005764463 A =10.3914(2) B =10.3914(2) C =10.3914(2) Alpha =90 Beta =90 Gamma =90 Volume = 1122.08(6)