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Accurate Crystal Structures and Chemical Properties from NoSpherA2

Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon

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Authors

Florian Kleemiss

Oleg V. Dolomanov

Michael Bodensteiner

Laura Midgley laura.midgley@durham.ac.uk
PGR Student Doctor of Philosophy

Luc J. Bourhis

Alessandro Genoni

Lorraine A. Malaspina

Dylan Jayatilaka

John L Spencer

Fraser White

Bernhard Grundkötter-Stock

Simon Steinhauer

Dieter Lentz

Simon Grabowsky



Abstract

The relationship between the structure and the properties of a drug or material is a key concept of chemistry. Knowledge of the three-dimensional structure is considered to be of such importance that almost every report of a new chemical compound is accompanied by an X-ray crystal structure – at least since the 1970s when diffraction equipment became widely available. Crystallographic software of that time was restricted to very limited computing power, and therefore drastic simplifications had to be made. It is these simplifications that make the determination of the correct structure, especially when it comes to hydrogen atoms, virtually impossible. We have devised a robust and fast system where modern chemical structure models replace the old assumptions, leading to correct structures from the model refinement against standard in-house diffraction data using no more than widely available software and desktop computing power. We call this system NoSpherA2 (Non-Spherical Atoms in Olex2). We explain the theoretical background of this technique and demonstrate the far-reaching effects that the improved structure quality that is now routinely available can have on the interpretation of chemical problems exemplified by five selected examples.

Citation

Kleemiss, F., Dolomanov, O. V., Bodensteiner, M., Peyerimhoff, N., Midgley, L., Bourhis, L. J., …Grabowsky, S. (2021). Accurate Crystal Structures and Chemical Properties from NoSpherA2. Chemical Science, 12, 1675-1692. https://doi.org/10.1039/d0sc05526c

Journal Article Type Article
Acceptance Date Nov 6, 2020
Online Publication Date Nov 9, 2020
Publication Date 2021
Deposit Date Nov 10, 2020
Publicly Available Date Nov 10, 2020
Journal Chemical Science
Print ISSN 2041-6520
Electronic ISSN 2041-6539
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 12
Pages 1675-1692
DOI https://doi.org/10.1039/d0sc05526c

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