Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2

Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspherical atomic scattering factors obtained from stockholder partitioning of a theoretically determined tailor-made static electron density. HAR overcomes many of the known limitations of independent atom...

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Bibliographic Details
Published in:	IUCrJ Vol. 5; no. 1; pp. 32 - 44
Main Authors:	Fugel, Malte, Jayatilaka, Dylan, Hupf, Emanuel, Overgaard, Jacob, Hathwar, Venkatesha R., Macchi, Piero, Turner, Michael J., Howard, Judith A. K., Dolomanov, Oleg V., Puschmann, Horst, Iversen, Bo B., Bürgi, Hans-Beat, Grabowsky, Simon
Format:	Journal Article
Language:	English
Published:	England International Union of Crystallography 01.01.2018
Subjects:	anisotropic displacement parameters Atomic structure crystallographic software Diffraction Electron density Graphical user interface Hirshfeld atom refinement Hydrogen Hydrogen bonds hydrogen-atom properties Mathematical models Modelling multipole modelling Neutron diffraction Neutrons Research Papers Scattering anisotropic displacement parameters crystallographic software hydrogen-atom properties Hirshfeld atom refinement multipole modelling
ISSN:	2052-2525, 2052-2525
Online Access:	Get full text
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