What question did this study set out to answer?

To develop a constrained refinement procedure for determining crystal unit-cell parameters directly from powder diffraction scans without requiring prior knowledge of the crystal structure.

December 1, 1981Journal of Applied Crystallography

Unit-cell refinement from powder diffraction scans

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Authors

GPG. S. PawleyUniversity of Edinburgh

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Implication

Methodological study demonstrates crystal unit-cell refinement without prior structural knowledge using powder diffraction data, highlighting potential for direct methods structure determination.

Key Points

To develop a constrained refinement procedure for determining crystal unit-cell parameters directly from powder diffraction scans without requiring prior knowledge of the crystal structure.
Designed a least-squares refinement method incorporating constraints to address numerical ill-conditioning caused by overlapping diffraction reflections.
Tested the refinement algorithm using experimental powder diffraction data from decafluorocyclohexene (C6F10).
The algorithm successfully generated a complete list of indexed reflection intensities suitable as input for direct methods of crystal structure determination.
Demonstrated acceptable fit quality on decafluorocyclohexene test data even under conditions reflecting a potential false minimum.

Cite This Study

G. S. Pawley (1981) studied this question.

synapsesocial.com/papers/69dc6130d4d0de07d11332d0 https://doi.org/10.1107/s0021889881009618

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Implication

Methodological study demonstrates crystal unit-cell refinement without prior structural knowledge using powder diffraction data, highlighting potential for direct methods structure determination.

Unit-cell refinement from powder diffraction scans

Discussion

Member takes

Implication

Key Points

Cite This Study

Unit-cell refinement from powder diffraction scans

Discussion

Member takes

Implication

Key Points

Cite This Study

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