DOI: 10.1107/s2052520616006533. Generation of crystal structures using known crystal structures as analogues

Generation of crystal structures using known crystal structures as analogues

10.1107/s2052520616006533

Crossref journal-article

International Union of Crystallography (IUCr)

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials (329)

Abstract

This analysis attempts to answer the question of whether similar molecules crystallize in a similar manner. An analysis of structures in the Cambridge Structural Database shows that the answer is yes – sometimes they do, particularly for single-component structures. However, one does need to define what we mean bysimilarin both cases. Building on this observation we then demonstrate how this correlation between shape similarity and packing similarity can be used to generate potential lattices for molecules with no known crystal structure. Simple intermolecular interaction potentials can be used to minimize these potential lattices. Finally we discuss the many limitations of this approach.

Bibliography

Cole, J. C., Groom, C. R., Read, M. G., Giangreco, I., McCabe, P., Reilly, A. M., & Shields, G. P. (2016). Generation of crystal structures using known crystal structures as analogues. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 72(4), 530â541.

Authors 7

Jason C. Cole (first)
Colin R. Groom (additional)
Murray G. Read (additional)
Ilenia Giangreco (additional)
Patrick McCabe (additional)
Anthony M. Reilly (additional)
Gregory P. Shields (additional)

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Dates

Type	When
Created	9 years, 1 month ago (July 16, 2016, 9:02 a.m.)
Deposited	7 months, 1 week ago (Jan. 13, 2025, 6:15 a.m.)
Indexed	4 weeks ago (July 24, 2025, 7:36 a.m.)
Issued	9 years, 1 month ago (July 16, 2016)
Published	9 years, 1 month ago (July 16, 2016)
Published Online	9 years, 1 month ago (July 16, 2016)
Published Print	9 years ago (Aug. 1, 2016)

Funders 0

None

BibTeX

@article{Cole_2016, title={Generation of crystal structures using known crystal structures as analogues}, volume={72}, ISSN={2052-5206}, url={http://dx.doi.org/10.1107/s2052520616006533}, DOI={10.1107/s2052520616006533}, number={4}, journal={Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials}, publisher={International Union of Crystallography (IUCr)}, author={Cole, Jason C. and Groom, Colin R. and Read, Murray G. and Giangreco, Ilenia and McCabe, Patrick and Reilly, Anthony M. and Shields, Gregory P.}, year={2016}, month=jul, pages={530–541} }

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