On automation of the procedure for crystal structure model refinement |
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| Authors: | A. P. Dudka |
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| Affiliation: | (1) Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskiĭ pr. 59, Moscow, 119333, Russia |
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| Abstract: | The methods of automation of the procedure for crystal structure model refinement from experimental diffraction data, implemented in the ASTRA program package, are described. Such tools as statistical tests, parameter scanning, and data scanning reduce the time necessary for structural investigation. At strong correlations between parameters, especially when the data set is limited, parameter scanning has an advantage over the full-matrix refinement. |
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