****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050355 Symmetry constraint is: TETRAGONAL Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.056 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 18.6980 4.755747 1 0 1 2 18.7062 4.753672 0.0082 0.002075 28.7875 3.104548 1 1 2 2 28.7943 3.103825 0.0068 0.000723 31.3190 2.858693 0 0 4 2 31.3193 2.858663 0.0003 0.000030 34.3375 2.613577 2 0 0 2 34.3403 2.613371 0.0028 0.000206 39.3638 2.290182 2 1 1 2 39.3651 2.290111 0.0013 0.000071 39.8898 2.261145 1 1 4 2 39.8888 2.261198 -0.0010 -0.000053 45.5391 1.992564 1 2 3 2 45.5379 1.992614 -0.0012 -0.000049 47.1292 1.928897 2 0 4 2 47.1309 1.928832 0.0017 0.000065 49.3219 1.848055 2 2 0 2 49.3254 1.847933 0.0035 0.000122 54.1552 1.693803 1 1 6 2 54.1539 1.693841 -0.0013 -0.000039 56.2825 1.634658 1 2 5 2 56.2817 1.634680 -0.0008 -0.000022 58.0974 1.587789 3 1 2 2 58.0961 1.587821 -0.0013 -0.000033 59.5695 1.551980 2 2 4 2 59.5724 1.551912 0.0029 0.000068 64.8317 1.438030 3 2 1 2 64.8268 1.438127 -0.0049 -0.000097 65.2769 1.429286 0 0 8 2 65.2746 1.429331 -0.0023 -0.000045 69.3447 1.354976 2 3 3 2 69.3462 1.354950 0.0015 0.000026 70.2994 1.338880 1 2 7 2 70.2945 1.338961 -0.0049 -0.000082 72.2990 1.306664 4 0 0 2 72.2976 1.306686 -0.0014 -0.000022 75.8546 1.253962 2 0 8 2 75.8501 1.254025 -0.0045 -0.000063 76.2329 1.248673 1 3 6 2 76.2342 1.248655 0.0013 0.000018 79.5882 1.204209 3 3 2 2 79.5799 1.204314 -0.0083 -0.000105 80.8518 1.188532 4 0 4 2 80.8612 1.188418 0.0094 0.000114 82.5147 1.168727 4 2 0 2 82.5140 1.168735 -0.0007 -0.000008 85.9395 1.130677 2 2 8 2 85.9468 1.130599 0.0073 0.000078 rmse = 0.00005574323 A = 5.22674(9) B = 5.22674(9) C = 11.4346(3) Alpha = 90. Beta = 90. Gamma = 90. Volume = 312.38(1)