Harris, Kenneth D. M.  ORCID: https://orcid.org/0000-0001-7855-8598
2025.
Structure determination of organic materials from powder X-ray diffraction data: Opportunities for multi-technique synergy.
Kobatake, S. and Uekusa, H., eds.
Advances in Organic Crystal Chemistry: Comprehensive Reviews 2025 on Crystal Structures,
Singapore:
Springer Nature,
pp. 167-194.
(10.1007/978-981-96-5984-5_8)
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Abstract
Structure determination of organic materials from powder X-ray diffraction (XRD) data is now carried out across a range of scientific disciplines, primarily using the direct-space strategy for structure solution followed by Rietveld refinement. While structure determination is typically carried out using only the powder XRD data, significant advantages may be gained by incorporating information derived from other experimental and computational techniques at different stages of the structure determination process. This type of multi-technique strategy may reveal specific structural insights that can be used to enhance direct-space structure solution calculations and/or to provide robust validation of the final refined crystal structure. Among the range of experimental and computational techniques that are utilized in such strategies, the methods of NMR Crystallography are a particularly powerful complement to structure determination from powder XRD data. This chapter gives an overview of various ways in which the process of structure determination from powder XRD data may be augmented by implementing multi-technique strategies, highlighting several illustrative examples from research in this field.
| Item Type: | Book Section |
|---|---|
| Date Type: | Published Online |
| Status: | Published |
| Schools: | Schools > Chemistry |
| Publisher: | Springer Nature |
| ISBN: | 9789819659838 |
| Last Modified: | 04 Aug 2025 12:35 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/180245 |
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