Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound.
Hirshfeld atom refinement
disorder
heavy elements
quantum crystallography
relativistic effects
Journal
IUCrJ
ISSN: 2052-2525
Titre abrégé: IUCrJ
Pays: England
ID NLM: 101623101
Informations de publication
Date de publication:
01 Jul 2022
01 Jul 2022
Historique:
received:
21
03
2022
accepted:
19
05
2022
entrez:
18
7
2022
pubmed:
19
7
2022
medline:
19
7
2022
Statut:
epublish
Résumé
Details of the validation of disorder modelling with Hirshfeld atom refinement (HAR) for a previously investigated organo-gold(I) compound are presented here. The impact of refining disorder on HAR results is discussed using an analysis of the differences of dynamic structure factors. These dynamic structure factor differences are calculated from thermally smeared quantum mechanical electron densities based on wavefunctions that include or exclude electron correlation and relativistic effects. When disorder is modelled, the electron densities stem from a weighted superposition of two (or more) different conformers. Here this is shown to impact the relative importance of electron correlation and relativistic effect estimates expressed by the structure factor magnitudes. The role of disorder modelling is also compared with the effect of the treatment of hydrogen anisotropic displacement parameter (ADP) values and atomic anharmonicity of the gold atom. The analysis of ADP values of gold and disordered carbon atoms showed that the effect of disorder significantly altered carbon ADP values and did not influence those of the gold atom.
Identifiants
pubmed: 35844484
doi: 10.1107/S2052252522005309
pii: S2052252522005309
pmc: PMC9252150
doi:
Types de publication
Journal Article
Langues
eng
Pagination
497-507Informations de copyright
© Sylwia Pawlędzio et al. 2022.
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