Difference Hirshfeld fingerprint plots: a tool for studying polymorphs

Damien J. Carter, Paolo Raiteri, Keith R. Barnard, Rhian Gielink, Mauro Mocerino, Brian W. Skelton, Jamila G. Vaughan, Mark I. Ogden, Andrew L. Rohl

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

A new tool has been developed to help elucidate the differences in packing between different polymorphs, especially when the differences of interest are small. The technique builds upon the Hirshfeld fingerprint plot pioneered by Spackman and co-workers by subtracting the value at every point in a fingerprint plot from the value at every point in another. This is found to reveal differences that are not readily apparent to the eye. By summing the absolute values of these differences, a quantitative measure of the difference between two fingerprint plots can be obtained. The technique was applied to Ni and Cu trans-bis(2-hydroxy-5-methylphenonethanoneoximato) complexes determined at two temperatures, with the Ni complex displaying temperature-dependent polymorphism. Difference Hirshfeld fingerprint plots were also generated for calculated structures from DFT simulations that were performed on the experimental structures. These demonstrated that the simulations reproduced the fine detail of the packing.

Original languageEnglish
Pages (from-to)2207-2215
Number of pages9
JournalCrystEngComm.
Volume19
Issue number16
DOIs
Publication statusPublished - 2017

Cite this

Carter, D. J., Raiteri, P., Barnard, K. R., Gielink, R., Mocerino, M., Skelton, B. W., ... Rohl, A. L. (2017). Difference Hirshfeld fingerprint plots: a tool for studying polymorphs. CrystEngComm., 19(16), 2207-2215. https://doi.org/10.1039/c6ce02535h