Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

Aspherical scattering factors for SHELXL – model, implementation and application

Aspherical scattering factors for SHELXL – model, implementation and application A new aspherical scattering factor formalism has been implemented in the crystallographic least‐squares refinement program SHELXL. The formalism relies on Gaussian functions and can optionally complement the independent atom model to take into account the deformation of electron‐density distribution due to chemical bonding and lone pairs. Asphericity contributions were derived from the electron density obtained from quantum‐chemical density functional theory computations of suitable model compounds that contain particular chemical environments, as defined by the invariom formalism. Thanks to a new algorithm, invariom assignment for refinement in SHELXL is automated. A suitable parameterization for each chemical environment within the new model was achieved by metaheuristics. Figures of merit, precision and accuracy of crystallographic least‐squares refinements improve significantly upon using the new model. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Foundations and Advances Wiley

Aspherical scattering factors for SHELXL – model, implementation and application

13 pages

Loading next page...
 
/lp/wiley/aspherical-scattering-factors-for-shelxl-model-implementation-and-Sc7EGNwQiU

References (93)

Publisher
Wiley
Copyright
Copyright © 2019 Wiley Subscription Services, Inc., A Wiley Company
ISSN
0108-7673
eISSN
1600-5724
DOI
10.1107/S2053273318013840
Publisher site
See Article on Publisher Site

Abstract

A new aspherical scattering factor formalism has been implemented in the crystallographic least‐squares refinement program SHELXL. The formalism relies on Gaussian functions and can optionally complement the independent atom model to take into account the deformation of electron‐density distribution due to chemical bonding and lone pairs. Asphericity contributions were derived from the electron density obtained from quantum‐chemical density functional theory computations of suitable model compounds that contain particular chemical environments, as defined by the invariom formalism. Thanks to a new algorithm, invariom assignment for refinement in SHELXL is automated. A suitable parameterization for each chemical environment within the new model was achieved by metaheuristics. Figures of merit, precision and accuracy of crystallographic least‐squares refinements improve significantly upon using the new model.

Journal

Acta Crystallographica Section A: Foundations and AdvancesWiley

Published: Jan 1, 2019

Keywords: ; ; ;

There are no references for this article.