Aspherical scattering factors for SHELXL – model, implementation and application
2019 | journal article. A publication with affiliation to the University of Göttingen.
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Aspherical scattering factors for SHELXL – model, implementation and application
Lübben, J.; Wandtke, C. M.; Hübschle, C. B.; Ruf, M.; Sheldrick, G. M. & Dittrich, B. (2019)
Acta crystallographica. Section A, Foundations and advances, 75(1) pp. 50-62. DOI: https://doi.org/10.1107/S2053273318013840
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- Authors
- Lübben, Jens; Wandtke, Claudia M.; Hübschle, Christian B.; Ruf, Michael; Sheldrick, George M. ; Dittrich, Birger
- Abstract
- A new aspherical scattering factor formalism has been implemented in the crystallographic least-squares refinement program SHELXL. The formalism relies on Gaussian functions and can optionally complement the independent atom model to take into account the deformation of electron-density distribution due to chemical bonding and lone pairs. Asphericity contributions were derived from the electron density obtained from quantum-chemical density functional theory computations of suitable model compounds that contain particular chemical environments, as defined by the invariom formalism. Thanks to a new algorithm, invariom assignment for refinement in SHELXL is automated. A suitable parameterization for each chemical environment within the new model was achieved by metaheuristics. Figures of merit, precision and accuracy of crystallographic least-squares refinements improve significantly upon using the new model.
- Issue Date
- 2019
- Journal
- Acta crystallographica. Section A, Foundations and advances
- eISSN
- 2053-2733
- ISSN
- 2053-2733
- eISSN
- 2053-2733
- Language
- English