****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R050553 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.042 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 11.0724 8.014440 1 1 1 2 11.0823 8.007274 0.0099 0.007166 12.7931 6.936552 2 0 0 2 12.7969 6.934503 0.0038 0.002049 21.2676 4.182383 3 1 1 2 21.2713 4.181662 0.0037 0.000721 22.2225 4.004439 2 2 2 2 22.2270 4.003637 0.0045 0.000802 28.0600 3.181979 3 3 1 2 28.0619 3.181768 0.0019 0.000211 31.6175 2.831121 4 2 2 2 31.6189 2.830999 0.0014 0.000123 33.5874 2.669236 5 1 1 2 33.5893 2.669091 0.0019 0.000144 36.6608 2.451953 4 4 0 2 36.6645 2.451717 0.0037 0.000236 38.4087 2.344173 5 3 1 2 38.4067 2.344290 -0.0020 -0.000117 42.7588 2.114981 5 3 3 2 42.7583 2.115003 -0.0005 -0.000023 43.2805 2.090663 6 2 2 2 43.2768 2.090831 -0.0037 -0.000168 45.3028 2.001838 4 4 4 2 45.3033 2.001818 0.0005 0.000020 46.7818 1.941881 7 1 1 2 46.7775 1.942049 -0.0043 -0.000168 49.1580 1.853349 6 4 2 2 49.1587 1.853324 0.0007 0.000025 50.5480 1.805553 5 5 3 2 50.5469 1.805591 -0.0011 -0.000038 54.1175 1.694493 7 3 3 2 54.1218 1.694369 0.0043 0.000124 54.5501 1.682063 8 2 0 2 54.5571 1.681864 0.0070 0.000199 56.2753 1.634480 6 6 0 2 56.2754 1.634478 0.0001 0.000002 57.5384 1.601540 7 5 1 2 57.5417 1.601455 0.0033 0.000085 57.9655 1.590743 6 6 2 2 57.9599 1.590884 -0.0056 -0.000141 60.8377 1.522286 7 5 3 2 60.8361 1.522321 -0.0016 -0.000036 61.2443 1.513143 8 4 2 2 61.2403 1.513233 -0.0040 -0.000090 64.0273 1.453876 9 3 1 2 64.0278 1.453867 0.0005 0.000009 65.9835 1.415405 8 4 4 2 65.9786 1.415499 -0.0049 -0.000094 67.1378 1.393832 7 7 1 2 67.1348 1.393887 -0.0030 -0.000055 69.0451 1.359887 8 6 2 2 69.0404 1.359968 -0.0047 -0.000081 70.1713 1.340781 9 5 1 2 70.1721 1.340767 0.0008 0.000013 70.5438 1.334607 10 2 2 2 70.5475 1.334546 0.0037 0.000061 74.9955 1.265991 10 4 2 2 74.9907 1.266061 -0.0048 -0.000070 76.0795 1.250617 11 1 1 2 76.0860 1.250526 0.0065 0.000091 77.9003 1.225859 8 8 0 2 77.9003 1.225858 0.0000 0.000000 78.9780 1.211803 11 3 1 2 78.9829 1.211741 0.0049 0.000063 81.8518 1.176348 11 3 3 2 81.8514 1.176354 -0.0004 -0.000005 83.6364 1.155715 12 0 0 2 83.6333 1.155750 -0.0031 -0.000036 86.4693 1.124954 12 2 2 2 86.4721 1.124925 0.0028 0.000029 rmse = 0.00004270138 A = 13.8690(1) B = 13.8690(1) C = 13.8690(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 2667.69(7)