****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050256 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.034 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 21.0524 4.223102 2 2 0 2 21.0589 4.221818 0.0065 0.001284 29.9318 2.986037 4 0 0 2 29.9396 2.985276 0.0078 0.000761 33.5761 2.669475 4 2 0 2 33.5679 2.670112 -0.0082 -0.000638 35.2561 2.545902 3 3 2 2 35.2568 2.545852 0.0007 0.000050 36.8830 2.437149 4 2 2 2 36.8780 2.437468 -0.0050 -0.000319 38.4474 2.341418 4 3 1 2 38.4402 2.341843 -0.0072 -0.000425 41.4112 2.180295 5 2 1 2 41.4143 2.180137 0.0031 0.000157 46.8971 1.937051 6 1 1 2 46.8958 1.937103 -0.0013 -0.000052 48.1922 1.887940 6 2 0 2 48.1891 1.888054 -0.0031 -0.000114 53.1298 1.723420 4 4 4 2 53.1255 1.723550 -0.0043 -0.000130 55.4780 1.655859 6 4 0 2 55.4753 1.655933 -0.0027 -0.000074 57.7533 1.595879 6 4 2 2 57.7605 1.595697 0.0072 0.000181 62.1623 1.492791 8 0 0 2 62.1694 1.492638 0.0071 0.000153 70.5064 1.335088 8 4 0 2 70.5083 1.335056 0.0019 0.000032 72.5180 1.302911 8 4 2 2 72.5199 1.302881 0.0019 0.000030 88.0538 1.108661 8 6 4 2 88.0495 1.108704 -0.0043 -0.000043 rmse = 0.00005360553 A =11.9411(2) B =11.9411(2) C =11.9411(2) Alpha =90 Beta =90 Gamma =90 Volume = 1702.68(9)