Use of intensity quotients and differences in absolute structure refinement

By S. Parsons, H. Flack, Trixie Wagner. Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials, 2013

1,292 citations recorded by the source corpus.

Differences and quotients can be defined using Friedel pairs of reflections and applied in refinement to enable absolute structure to be determined precisely even for light atom crystal structures.

Subfields: Materials Chemistry, Radiation

View Paper: https://www.semanticscholar.org/paper/48ddfced32ca26ecff5f1477aed35c1a42ecb5f5

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In Materials Chemistry

1. A. Coelho
2. G. Sheldrick
3. G. Winter
4. G. Taylor
5. L. Farrugia
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In Radiation

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Citations in the corpus

• TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++ (2018, methodology): “For example, the paper Use of intensity quotients and differences in absolute structure refinement by Parsons et al. (2013) employs the computer algebra of TOPAS to describe structure factors to then use in penalty functions.”
• Crystal structure refinement with SHELXL (2015, methodology): “…of the Flack parameter, and that postrefinement methods using either a Bayesian approach (Hooft et al., 2008) or quotients or differences of the Friedel opposites as observations (Parsons et al., 2013) give more reasonable estimates of the Flack parameter, and especially its standard uncertainty.”
• SHELXT – Integrated space-group and crystal-structure determination (2015, methodology): “For non-centrosymmetric space groups this is followed by the determination of the Flack parameter (Flack, 1983) by the quotient method (Parsons et al., 2013) and inversion of the structure if the value of the Flack parameter is greater than 0.5.”