Difference Hirshfeld fingerprint plots: a tool for studying polymorphs
作者： Damien J. Carter , Paolo Raiteri , Keith R. Barnard , Rhian Gielink , Mauro Mocerino
DOI: 10.1039/C6CE02535H
关键词:
摘要: A new tool has been developed to help elucidate the differences in packing between different polymorphs, especially when of interest are small. The technique builds upon Hirshfeld fingerprint plot pioneered by Spackman and co-workers subtracting value at every point a from another. This is found reveal that not readily apparent eye. By summing absolute values these differences, quantitative measure difference two plots can be obtained. was applied Ni Cu trans-bis(2-hydroxy-5-methylphenonethanoneoximato) complexes determined temperatures, with complex displaying temperature-dependent polymorphism. Difference were also generated for calculated structures DFT simulations performed on experimental structures. These demonstrated reproduced fine detail packing.
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