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

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
Main Authors: Malte Fugel, Dylan Jayatilaka, Emanuel Hupf, Jacob Overgaard, Venkatesha R. Hathwar, Piero Macchi, Michael J. Turner, Judith A. K. Howard, Oleg V. Dolomanov, Horst Puschmann, Bo B. Iversen, Hans-Beat Bürgi, Simon Grabowsky
Format: Article
Language:English
Published: International Union of Crystallography 2018-01-01
Series:IUCrJ
Subjects:
Hirshfeld atom refinement
multipole modelling
anisotropic displacement parameters
hydrogen-atom properties
crystallographic software
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252517015548

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http://scripts.iucr.org/cgi-bin/paper?S2052252517015548

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