On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model

Sanjuan-Szklarz, W. Fabiola; Woińska, Magdalena; Domagała, Sławomir; Dominiak, Paulina M.; Grabowsky, Simon; Jayatilaka, Dylan; Gutmann, Matthias; Woźniak, Krzysztof (2020). On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model. IUCrJ, 7(5), pp. 920-933. International Union of Crystallography 10.1107/S2052252520010441

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X-ray diffraction is the main source of three-dimensional structural information.In total, more than 1.5 million crystal structures have been refined and depositedin structural databanks (PDB, CSD and ICSD) to date. Almost 99.7% of themwere obtained by approximating atoms as spheres within the independent atommodel (IAM) introduced over a century ago. In this study, X-ray datasets forsingle crystals of hydrated-oxalic acid were refined using several alternativeelectron density models that abandon the crude spherical approximation: themultipole model (MM), the transferable aspherical atom model (TAAM) andthe Hirshfeld atom refinement (HAR) model as a function of the resolution ofX-ray data. The aspherical models (MM, TAAM, HAR) give far more accurateand precise single-crystal X-ray results than IAM, sometimes identical to resultsobtained from neutron diffraction and at low resolution. Hence, asphericalapproaches open new routes for improving existing structural informationcollected over the last century.

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:

Simon Grabowsky

Date Deposited:

15 Jan 2021 16:39

Last Modified:

08 Jul 2021 05:48

Publisher DOI:

10.1107/S2052252520010441

PubMed ID:

32939284

BORIS DOI:

10.48350/150611

URI:

https://boris.unibe.ch/id/eprint/150611

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