Energetics of interactions in the solid state of 2-hydroxy-8-X-quinoline derivatives (X = Cl, Br, I, S-Ph): comparison of Hirshfeld atom, X-ray wavefunction and multipole refinements

Energetics of interactions in the solid state of 2-hydroxy-8-X-quinoline derivatives (X = Cl, Br, I, S-Ph): comparison of Hirshfeld atom, X-ray wavefunction and multipole refinements

In this work, two methods of high-resolution X-ray data refinement: multipole refinement (MM) and Hirshfeld atom refinement (HAR) – together with X-ray wavefunction refinement (XWR) – are applied to investigate the refinement of positions and anisotropic thermal motion of hydrogen atoms, experiment-...

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Bibliographic Details
Main Authors: Magdalena Woinska, Monika Wanat, Przemyslaw Taciak, Tomasz Pawinski, Wladek Minor, Krzysztof Wozniak
Format: Article
Language:English
Published: International Union of Crystallography 2019-09-01
Series:IUCrJ
Subjects:
multipole refinement
X-ray wavefunction refinement
anharmonic thermal motion
high-resolution X-ray crystallography
energy calculations
molecular crystals
intermolecular interactions
charge, spin and momentum densities
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252519007358

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http://scripts.iucr.org/cgi-bin/paper?S2052252519007358

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