Rietveld Refinement for Macromolecular Powder Diffraction

Powder X-ray diffraction (PXRD) has been employed extensively for the structural characterization of materials, quantitative analysis of multicomponent mixtures, phase identification, texture, and microstructural analysis. At the heart of all those lies the Rietveld method, which has revolutionized...

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Bibliographic Details
Published in:Crystal growth & design 2020-12, Vol.20 (12), p.8101-8123
Main Authors: Spiliopoulou, Maria, Triandafillidis, Dimitris-Panagiotis, Valmas, Alexandros, Kosinas, Christos, Fitch, Andrew N, Von Dreele, Robert B, Margiolaki, Irene
Format: Article
Language:English
Subjects:
Crystal structure
Crystals
Granular materials
MATERIALS SCIENCE
Physical and chemical processes
Protein structure
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Summary:Powder X-ray diffraction (PXRD) has been employed extensively for the structural characterization of materials, quantitative analysis of multicomponent mixtures, phase identification, texture, and microstructural analysis. At the heart of all those lies the Rietveld method, which has revolutionized the use of powder diffraction for materials studies. Initially applied to minerals and inorganics, the Rietveld method has progressively been used for more complex materials, for instance, zeolites and pharmaceuticals. A major advance of the method came some 20 years ago, when the first protein structure was successfully refined. Because of the sheer complexity of macromolecules, several new approaches and algorithms had to be pioneered or adapted from macromolecular single-crystal diffraction experiments, thus constituting macromolecular PXRD a quite unique field of study. This review aims to provide necessary elements of theory and application of structure solution and refinement via the Rietveld method for macromolecular PXRD data. Practical explanations and highlighted case studies are also presented.
ISSN:1528-7483
1528-7505
DOI:10.1021/acs.cgd.0c00939