Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 497-507 |
| Number of pages | 11 |
| Journal | IUCrJ |
| Volume | 9 |
| DOIs | |
| State | Published - Jul 1 2022 |
| Externally published | Yes |
Funding
Support from the National Science Centre Poland within PRELUDIUM (grant No. UMO-2018/31/N/ST4/02141) and the University of Warsaw’s Integrated Development Programme (ZIP), cofinanced by the European Social Fund within the framework of the Operational Programme Knowledge Education Development (2016—2020 action 3.5), are gratefully acknowledged. This work was carried out in part at the Biological and Chemical Research Centre, University of Warsaw, established within the project co-financed by the European Union from the European Regional Development Fund under the Operational Programme Innovative Economy, 2007—2013. The work was accomplished at the TEAM TECH Core Facility for crystallographic and biophysical research to support the development of medicinal products sponsored by the Foundation for Polish Science (grant No. 115). The synchrotron radiation experiments were performed at the BL02B1 beamline of SPring-8 with the approval of the Japan Synchrotron Radiation Research Institute (JASRI) (proposal No. 2019A1069). Theoretical calculations were performed at the Wrocław Centre for Networking and Supercomputing infrastructure (grant No. 115).
| Funders | Funder number |
|---|---|
| European Commission | |
| Fundacja na rzecz Nauki Polskiej | 115 |
| Narodowe Centrum Nauki | UMO-2018/31/N/ST4/02141 |
| European Social Fund | |
| Uniwersytet Warszawski | |
| European Regional Development Fund |
Keywords
- Hirshfeld atom refinement
- disorder
- heavy elements
- quantum crystallography
- relativistic effects