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Aspherical scattering factors for SHELXL - model, implementation and application.

Jens Lübben1, Claudia M Wandtke1, Christian B Hübschle2

  • 1Institut für Anorganische Chemie der Universität Göttingen, Tammannstrasse 4, Göttingen, D-37077, Germany.

Acta Crystallographica. Section A, Foundations and Advances
|December 22, 2018
PubMed
Summary
This summary is machine-generated.

A new aspherical scattering factor model improves crystallographic refinements by accounting for electron density deformation. This advanced method enhances the precision and accuracy of crystal structure analysis using the SHELXL program.

Keywords:
SHELXLaspherical scattering factorsinvariomsquantum crystallography

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Area of Science:

  • Crystallography
  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Accurate crystal structure determination relies on precise electron density modeling.
  • The independent atom model (IAM) often oversimplifies electron density, especially around chemical bonds and lone pairs.
  • Advanced models are needed to capture electron density deformations for improved structural accuracy.

Purpose of the Study:

  • To implement and validate a novel aspherical scattering factor formalism within the SHELXL crystallographic refinement program.
  • To enhance the accuracy and precision of crystal structure refinements by incorporating electron density deformation.
  • To automate the assignment of chemical environments using the invariom formalism.

Main Methods:

  • Implementation of a Gaussian function-based aspherical scattering factor formalism.
  • Derivation of asphericity contributions from quantum-chemical density functional theory (DFT) computations.
  • Automated invariom assignment for SHELXL refinement using a novel algorithm.
  • Parameterization of chemical environments using metaheuristics.

Main Results:

  • Significant improvements in figures of merit for crystallographic least-squares refinements.
  • Enhanced precision and accuracy in determined crystal structures.
  • Successful integration and automation of the aspherical scattering factor model in SHELXL.

Conclusions:

  • The new aspherical scattering factor formalism offers a substantial advancement in crystallographic structure determination.
  • This method accurately models electron density deformations, leading to more reliable crystal structures.
  • The automated approach facilitates the widespread application of advanced electron density modeling in crystallography.