Relativistic Hirshfeld atom refinement of an organo-gold(I) compound

Relativistic Hirshfeld atom refinement of an organo-gold(I) compound

The main goal of this study is the validation of relativistic Hirshfeld atom refinement (HAR) as implemented in Tonto for high-resolution X-ray diffraction datasets of an organo-gold(I) compound. The influence of the relativistic effects on statistical parameters, geometries and electron density pro...

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Bibliographic Details
Main Authors: Sylwia Pawlędzio, Maura Malinska, Magdalena Woińska, Jakub Wojciechowski, Lorraine Andrade Malaspina, Florian Kleemiss, Simon Grabowsky, Krzysztof Woźniak
Format: Article
Language:English
Published: International Union of Crystallography 2021-07-01
Series:IUCrJ
Subjects:
hirshfeld atom refinement
relativistic effects
aspherical atom model
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252521004541

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http://scripts.iucr.org/cgi-bin/paper?S2052252521004541

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