Pawlędzio, Sylwia; Malinska, Maura; Kleemiss, Florian; Grabowsky, Simon; Woźniak, Krzysztof (2022). Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound. IUCrJ, 9(Pt 4), pp. 497-507. International Union of Crystallography 10.1107/S2052252522005309
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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.
Item Type: |
Journal Article (Original Article) |
|---|---|
Division/Institute: |
08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
UniBE Contributor: |
Grabowsky, Simon |
Subjects: |
500 Science > 570 Life sciences; biology 500 Science > 540 Chemistry |
ISSN: |
2052-2525 |
Publisher: |
International Union of Crystallography |
Language: |
English |
Submitter: |
Pubmed Import |
Date Deposited: |
20 Jul 2022 14:25 |
Last Modified: |
05 Dec 2022 16:21 |
Publisher DOI: |
10.1107/S2052252522005309 |
PubMed ID: |
35844484 |
Uncontrolled Keywords: |
Hirshfeld atom refinement disorder heavy elements quantum crystallography relativistic effects |
BORIS DOI: |
10.48350/171417 |
URI: |
https://boris.unibe.ch/id/eprint/171417 |
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