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On enantiomorph-polarity estimation
Abstract
The behaviour of Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds. An alternative parameter x, based on incoherent scattering from twin components related by a centre of symmetry, is also considered. It is found that both parameters are very well adapted to implementation in a least-squares program and converge well. The η parameter can give false and over-precise indications of chirality-polarity for structures which are nearly centrosymmetric, whereas the x parameter does not have this fault and converges more rapidly than η.
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Citations
Cited by
Sheldrick, G. M. (2008) · Acta Crystallographica Section A Foundations of Crystallography · doi:10.1107/s0108767307043930 · Cited by 87,804
Crystal structure refinement with SHELXL
Sheldrick, G. M. (2015) · Acta Crystallographica Section C Structural Chemistry · doi:10.1107/s2053229614024218 · Cited by 43,982
SHELXT – Integrated space-group and crystal-structure determination
Sheldrick, G. M. (2015) · Acta Crystallographica Section A Foundations and Advances · doi:10.1107/s2053273314026370 · Cited by 29,831
Chiral and Achiral Crystal Structures
Flack, H. D. (2003) · Helvetica Chimica Acta · doi:10.1002/hlca.200390109 · Cited by 478
Self-citationAli, M. N., Gibson, Q., Jeon, S., Zhou, B. B., Yazdani, A., & Cava, R. J. (2014) · Inorganic Chemistry · doi:10.1021/ic403163d · Cited by 240
Metadata
- Authors
- Flack, H. D.
- Venue
- Acta Crystallographica Section A Foundations of Crystallography
- Published
- 1983-11-01
- Volume
- 39
- Issue
- 6
- Pages
- 876-881
- ISSN
- 0108-7673 (ISSN-L)
- OpenAlex
- W2128179591
- Cited by
- 10,382
- References
- 0
- FWCI
- 0.98
- Type
- journal article
- Language
- en
- Open access
- closed
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