****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R040134 Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.039 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.6444 7.016411 1 1 1 2 12.6354 7.021395 -0.0090 -0.004984 16.3244 5.438278 2 1 0 2 16.3230 5.438749 -0.0014 -0.000471 17.8810 4.967181 2 1 1 2 17.8894 4.964876 0.0084 0.002305 20.6749 4.300554 2 2 0 2 20.6790 4.299709 0.0041 0.000845 21.9433 4.054309 2 2 1 2 21.9461 4.053804 0.0028 0.000504 24.2858 3.667665 3 1 1 2 24.2916 3.666804 0.0058 0.000861 26.4322 3.374065 3 0 2 2 26.4409 3.372969 0.0087 0.001096 27.4556 3.250399 3 1 2 2 27.4567 3.250274 0.0011 0.000125 29.3896 3.040473 4 0 0 2 29.3908 3.040353 0.0012 0.000120 30.3121 2.949890 4 1 0 2 30.3154 2.949576 0.0033 0.000314 31.2125 2.866710 4 1 1 2 31.2151 2.866473 0.0026 0.000237 32.0932 2.789928 3 3 1 2 32.0921 2.790019 -0.0011 -0.000092 32.9480 2.719387 4 2 0 2 32.9482 2.719375 0.0002 0.000012 33.7828 2.653996 4 1 2 2 33.7849 2.653838 0.0021 0.000158 34.6005 2.593053 3 3 2 2 34.6037 2.592822 0.0032 0.000231 36.1911 2.482530 4 2 2 2 36.1925 2.482438 0.0014 0.000092 37.7239 2.385003 4 3 1 2 37.7231 2.385049 -0.0008 -0.000046 38.4699 2.340406 3 3 3 2 38.4689 2.340465 -0.0010 -0.000059 39.9194 2.258619 4 3 2 2 39.9249 2.258318 0.0055 0.000301 40.6384 2.220263 5 1 2 2 40.6366 2.220360 -0.0018 -0.000097 42.7151 2.116905 4 4 1 2 42.7124 2.117030 -0.0027 -0.000126 43.3875 2.085614 4 3 3 2 43.3864 2.085665 -0.0011 -0.000052 44.0500 2.055743 5 1 3 2 44.0520 2.055654 0.0020 0.000089 44.7103 2.026878 6 0 0 2 44.7097 2.026902 -0.0006 -0.000024 45.3586 1.999379 6 1 0 2 45.3599 1.999324 0.0013 0.000055 46.0042 1.972788 5 3 2 2 46.0029 1.972842 -0.0013 -0.000054 47.2726 1.922726 6 0 2 2 47.2684 1.922888 -0.0042 -0.000162 47.8958 1.899133 6 1 2 2 47.8915 1.899294 -0.0043 -0.000161 48.5118 1.876428 5 1 4 2 48.5085 1.876547 -0.0033 -0.000119 49.1195 1.854607 5 3 3 2 49.1197 1.854598 0.0002 0.000009 49.7245 1.833432 6 2 2 2 49.7254 1.833402 0.0009 0.000030 50.3232 1.812997 5 4 2 2 50.3256 1.812916 0.0024 0.000080 50.9201 1.793120 6 3 1 2 50.9206 1.793103 0.0005 0.000018 53.2535 1.719862 5 4 3 2 53.2528 1.719884 -0.0007 -0.000021 53.8232 1.702982 7 1 1 2 53.8247 1.702938 0.0015 0.000043 54.3970 1.686353 6 4 0 2 54.3924 1.686485 -0.0046 -0.000132 54.9496 1.670682 6 4 1 2 54.9561 1.670499 0.0065 0.000183 56.6307 1.624977 6 2 4 2 56.6246 1.625137 -0.0061 -0.000160 57.1705 1.610899 7 2 2 2 57.1736 1.610818 0.0031 0.000081 58.2594 1.583336 7 3 1 2 58.2616 1.583281 0.0022 0.000055 61.9849 1.496753 7 1 4 2 61.9751 1.496966 -0.0098 -0.000214 63.0169 1.474686 8 0 2 2 63.0121 1.474788 -0.0048 -0.000102 65.0605 1.433190 6 6 0 2 65.0581 1.433236 -0.0024 -0.000047 69.5505 1.351179 8 4 1 2 69.5453 1.351268 -0.0052 -0.000089 71.4951 1.319110 7 0 6 2 71.4963 1.319090 0.0012 0.000019 72.9384 1.296511 6 6 4 2 72.9450 1.296411 0.0066 0.000101 80.5025 1.192603 8 6 2 2 80.5089 1.192525 0.0064 0.000079 rmse = 0.00004229315 A = 12.1614(1) B = 12.1614(1) C = 12.1614(1) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1798.67(5)