****************************************************************************** **Program REFINE Version 3.0** Kurt Bartelmehs and Bob Downs, 1998 ****************************************************************************** R060014_xrayprofile_bg Symmetry constraint is: CUBIC Wavelength #1 = 1.541838 Wavelength #2 = 1.540562 Wavelength #3 = 1.544390 Refinement after correcting for machine error MACHINE ERROR: -0.049 OBSERVED CALCULATED DIFFERENCE 2theta d h k l Wave# 2theta d 2theta d 12.640 7.02471 1 1 1 2 12.645 7.02182 0.005 0.00289 12.671 7.02494 1 1 1 3 12.677 7.02182 0.006 0.00312 16.326 5.44125 2 1 0 2 16.333 5.43907 0.007 0.00217 16.367 5.44115 2 1 0 3 16.373 5.43907 0.006 0.00208 17.893 4.96678 2 1 1 2 17.899 4.96517 0.006 0.00161 17.938 4.96670 2 1 1 3 17.944 4.96517 0.006 0.00152 20.685 4.30065 2 2 0 2 20.688 4.29997 0.003 0.00068 20.737 4.30061 2 2 0 3 20.740 4.29997 0.003 0.00065 21.949 4.05519 2 2 1 2 21.955 4.05405 0.006 0.00115 22.004 4.05521 2 2 1 3 22.010 4.05405 0.006 0.00116 24.298 3.66742 3 1 1 2 24.301 3.66702 0.003 0.00040 24.359 3.66744 3 1 1 3 24.362 3.66702 0.003 0.00042 26.453 3.37278 3 0 2 2 26.450 3.37317 -0.003 -0.00039 26.520 3.37275 3 0 2 3 26.517 3.37317 -0.003 -0.00042 27.463 3.25076 3 1 2 2 27.466 3.25047 0.003 0.00030 27.532 3.25082 3 1 2 3 27.535 3.25047 0.003 0.00035 29.400 3.04049 4 0 0 2 29.400 3.04054 0.000 -0.00005 29.475 3.04044 4 0 0 3 29.474 3.04054 -0.001 -0.00009 30.322 2.94995 4 1 0 2 30.324 2.94975 0.002 0.00020 30.399 2.94995 4 1 0 3 30.401 2.94975 0.002 0.00020 31.222 2.86680 4 1 1 2 31.224 2.86664 0.002 0.00016 31.301 2.86684 4 1 1 3 31.303 2.86664 0.002 0.00020 32.100 2.79025 3 3 1 2 32.101 2.79019 0.001 0.00006 32.182 2.79023 3 3 1 3 32.182 2.79019 0.000 0.00004 32.955 2.71967 4 2 0 2 32.957 2.71954 0.002 0.00013 33.039 2.71968 4 2 0 3 33.041 2.71954 0.002 0.00014 33.797 2.65372 4 1 2 2 33.793 2.65400 -0.004 -0.00028 33.883 2.65375 4 1 2 3 33.880 2.65400 -0.003 -0.00025 34.611 2.59306 3 3 2 2 34.612 2.59298 0.001 0.00008 34.700 2.59303 3 3 2 3 34.701 2.59298 0.001 0.00005 36.197 2.48284 4 2 2 2 36.201 2.48259 0.004 0.00025 36.290 2.48283 4 2 2 3 36.294 2.48259 0.004 0.00025 37.736 2.38491 4 3 1 2 37.731 2.38519 -0.005 -0.00028 37.833 2.38492 4 3 1 3 37.829 2.38519 -0.004 -0.00027 38.476 2.34067 5 1 1 2 38.477 2.34061 0.001 0.00006 38.576 2.34062 5 1 1 3 38.576 2.34061 0.000 0.00002 39.931 2.25856 4 3 2 2 39.933 2.25845 0.002 0.00011 40.035 2.25852 4 3 2 3 40.036 2.25845 0.001 0.00007 40.645 2.22047 5 1 2 2 40.645 2.22049 0.000 -0.00002 40.751 2.22044 5 1 2 3 40.750 2.22049 -0.001 -0.00006 42.037 2.15002 4 4 0 2 42.038 2.14998 0.001 0.00003 42.147 2.14998 4 4 0 3 42.147 2.14998 0.000 0.00000 42.721 2.11712 4 4 1 2 42.720 2.11716 -0.001 -0.00003 42.832 2.11714 4 4 1 3 42.832 2.11716 0.000 -0.00002 43.387 2.08612 4 3 3 2 43.394 2.08579 0.007 0.00033 43.500 2.08613 4 3 3 3 43.507 2.08579 0.007 0.00034 44.062 2.05568 5 1 3 2 44.060 2.05578 -0.002 -0.00010 44.177 2.05568 5 1 3 3 44.175 2.05578 -0.002 -0.00009 44.716 2.02709 6 0 0 2 44.717 2.02702 0.001 0.00006 44.833 2.02709 6 0 0 3 44.834 2.02702 0.001 0.00006 45.365 1.99955 6 1 0 2 45.368 1.99944 0.003 0.00011 45.484 1.99955 6 1 0 3 45.486 1.99944 0.002 0.00010 46.010 1.97298 5 3 2 2 46.011 1.97296 0.001 0.00002 46.131 1.97297 5 3 2 3 46.131 1.97296 0.000 0.00001 47.274 1.92308 6 0 2 2 47.276 1.92300 0.002 0.00007 47.399 1.92306 6 0 2 3 47.400 1.92300 0.001 0.00005 48.521 1.87648 5 1 4 2 48.516 1.87666 -0.005 -0.00018 48.649 1.87648 5 1 4 3 48.644 1.87666 -0.005 -0.00017 49.127 1.85471 5 3 3 2 49.127 1.85471 0.000 0.00001 49.257 1.85472 5 3 3 3 49.257 1.85471 0.000 0.00001 49.731 1.83357 6 2 2 2 49.733 1.83351 0.002 0.00006 49.863 1.83357 6 2 2 3 49.865 1.83351 0.002 0.00005 50.334 1.81299 5 4 2 2 50.333 1.81302 -0.001 -0.00004 50.468 1.81298 5 4 2 3 50.467 1.81302 -0.001 -0.00005 53.263 1.71989 5 4 3 2 53.260 1.71999 -0.003 -0.00009 53.405 1.71991 5 4 3 3 53.403 1.71999 -0.002 -0.00007 54.405 1.68643 6 4 0 2 54.399 1.68659 -0.006 -0.00016 54.551 1.68643 6 4 0 3 54.546 1.68659 -0.005 -0.00015 56.635 1.62514 6 2 4 2 56.631 1.62523 -0.004 -0.00009 56.789 1.62512 6 2 4 3 56.785 1.62523 -0.004 -0.00011 57.182 1.61087 7 2 2 2 57.180 1.61091 -0.002 -0.00004 57.337 1.61088 7 2 2 3 57.336 1.61091 -0.001 -0.00004 59.876 1.54461 6 5 1 2 59.877 1.54459 0.001 0.00002 60.040 1.54461 6 5 1 3 60.041 1.54459 0.001 0.00002 61.983 1.49702 7 1 4 2 61.982 1.49706 -0.001 -0.00003 62.154 1.49702 7 1 4 3 62.152 1.49706 -0.002 -0.00003 63.019 1.47486 8 0 2 2 63.018 1.47488 -0.001 -0.00001 63.193 1.47487 8 0 2 3 63.193 1.47488 0.000 0.00000 65.067 1.43327 6 6 0 2 65.064 1.43332 -0.003 -0.00005 65.249 1.43326 6 6 0 3 65.246 1.43332 -0.003 -0.00006 69.061 1.35974 8 0 4 2 69.060 1.35977 -0.001 -0.00003 69.257 1.35974 8 0 4 3 69.255 1.35977 -0.002 -0.00003 80.506 1.19269 8 6 2 2 80.514 1.19260 0.008 0.00009 80.748 1.19268 8 6 2 3 80.755 1.19260 0.007 0.00008 rmse = 0.00003137824 A = 12.162141(74) B = 12.162141(74) C = 12.162141(74) Alpha = 90. Beta = 90. Gamma = 90. Volume = 1798.995(33)