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Page 1: Non-Crystallographic Symmetry Averaging - Mail :: …agni.phys.iit.edu/~howard/ACASchool/lectures08/ncs_2008.pdfIs this good or bad? Bigger cell, more data to collect, more atoms to

Non-Crystallographic SymmetryAveraging

W. Furey

Page 2: Non-Crystallographic Symmetry Averaging - Mail :: …agni.phys.iit.edu/~howard/ACASchool/lectures08/ncs_2008.pdfIs this good or bad? Bigger cell, more data to collect, more atoms to
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NCS Parameter RefinementNCS Parameter RefinementΦ Ψ Ox Oy Oz Corr. Coef.

-103.00 90.00 0.00 0.00 0.00 0.027-102.92 91.09 0.14 0.72 0.04 0.059-103.09 91.62 0.47 1.11 0.14 0.083-103.31 91.72 0.87 1.33 0.25 0.114-103.57 91.40 1.30 1.45 0.35 0.163-103.82 90.51 1.74 1.42 0.44 0.248-103.73 88.72 1.91 1.02 0.44 0.405-102.81 85.76 1.46 0.05 0.31 0.661-102.07 84.29 1.05 -.49 0.27 0.715-101.98 84.17 0.99 -.53 0.27 0.716-101.97 84.17 0.99 -.54 0.27 0.716

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Original Map NCS averaged Map

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NCS Map Interpolation

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Final structure built from NCS averaged map


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