****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050625 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.009 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 14.7114 6.020258 1 1 1 2 14.7194 6.017013 0.0080 0.003245 28.3853 3.142668 3 1 1 2 28.3888 3.142283 0.0035 0.000385 29.6784 3.008574 2 2 2 2 29.6791 3.008507 0.0007 0.000068 34.4022 2.605393 4 0 0 2 34.4015 2.605443 -0.0007 -0.000050 37.5981 2.390892 3 3 1 2 37.5977 2.390919 -0.0004 -0.000026 45.1783 2.005703 3 3 3 2 45.1791 2.005671 0.0008 0.000032 49.4408 1.842263 4 4 0 2 49.4390 1.842327 -0.0018 -0.000063 51.8676 1.761612 5 3 1 2 51.8679 1.761601 0.0003 0.000011 57.9952 1.589185 5 3 3 2 57.9904 1.589305 -0.0048 -0.000120 58.7290 1.571063 6 2 2 2 58.7258 1.571141 -0.0032 -0.000079 61.6078 1.504363 4 4 4 2 61.6128 1.504253 0.0050 0.000109 63.7250 1.459381 5 5 1 2 63.7270 1.459340 0.0020 0.000041 69.1933 1.356777 5 5 3 2 69.1920 1.356799 -0.0013 -0.000023 72.5052 1.302733 8 0 0 2 72.5060 1.302722 0.0008 0.000012 79.6084 1.203369 7 5 1 2 79.6058 1.203403 -0.0026 -0.000033 80.2393 1.195488 6 6 2 2 80.2416 1.195459 0.0023 0.000028 82.7744 1.165180 8 4 0 2 82.7736 1.165190 -0.0008 -0.000010 84.6616 1.143954 9 1 1 2 84.6630 1.143938 0.0014 0.000015 rmse = 0.00003036146 A =10.42178(8) B =10.42178(8) C =10.42178(8) Alpha =90 Beta =90 Gamma =90 Volume = 1131.94(3)