Advanced Crystallography: Refinement of Disordered ... - Bruker

Example 3 - Fe 3 (CO) 12PART -1FE1 3 -0.055374 -0.020549 -0.170035 10.50000 0.01726 0.01813 =0.01192 -0.00304 0.00029 0.00180FE2 3 0.178487 -0.013488 0.072272 10.50000 0.01366 0.03072 =0.01623 -0.00211 0.00057 0.00456FE3 3 -0.113197 0.044515 0.114740 10.50000 0.01190 0.02706 =0.01485 -0.00692 0.00156 0.00141C1 1 0.081260 0.147371 0.115557 10.50000 0.01956 0.02010 =0.01724 -0.00283 0.00109 -0.00231O1 2 0.126014 0.245819 0.134149 10.50000 0.04116 0.01783 =0.02873 -0.00442 0.00366 -0.00946C2 1 0.021315 -0.103724 0.184318 10.50000 0.02054 0.01953 =0.01435 -0.00137 0.00099 0.00160O2 2 0.008896 -0.191357 0.252741 10.50000 0.04893 0.02094 =0.02342 0.00376 0.00923 0.00349C3 1 -0.081841 -0.177419 -0.115438 10.50000 0.01853 0.01948 =0.01636 -0.00508 0.00216 -0.00150O3 2 -0.103377 -0.276377 -0.093423 10.50000 0.03593 0.02098 =0.03320 -0.00557 0.00597 -0.00602....C11 1 -0.287792 -0.062646 0.088306 10.50000 0.02252 0.03041 =0.02577 -0.00620 0.00431 -0.00036O11 2 -0.394246 -0.123109 0.074063 10.50000 0.02464 0.04749 =0.05354 -0.01977 0.00761 -0.00933C12 1 -0.225303 0.177277 0.034806 10.50000 0.01673 0.03692 =0.02324 -0.00162 0.00748 -0.00024O12 2 -0.293440 0.264375 0.000260 10.50000 0.02529 0.04527 =0.03472 -0.00706 0.01154 -0.00290PART 0November 13, 2012 Disorder Webinar53