• Corpus ID: 208176435

Crystallographic Refinement using Non-Spherical Form Factors in olex2.refine

@article{Midgley2019CrystallographicRU,
  title={Crystallographic Refinement using Non-Spherical Form Factors in olex2.refine},
  author={Laura Midgley and Luc J. Bourhis and Oleg V Dolomanov and Norbert Peyerimhoff and Horst Puschmann},
  journal={arXiv: Chemical Physics},
  year={2019}
}
We have implemented a procedure that allows the use of non-spherical atomic form factors in a standard crystallographic X-Ray refinement. We outline the procedure for their use, alongside a mathematical justification of their viability. 
2 Citations
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions
Deriving the atomic form factors from Hirshfeld-partitioned periodic projector augmented wave calculations shows a great benefit for H-atom bond lengths and a smaller benefit for H-atom atomic

References

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The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment – Olex2 dissected
An in-depth presentation is given of olex2.refine, the new refinement engine integrated in the Olex2 program.
OLEX2: a complete structure solution, refinement and analysis program
TLDR
OLEX2 seamlessly links all aspects of the structure solution, refinement and publication process and presents them in a single workflow-driven package, with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
The x‐ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom. These factors may be better suited for the least‐squares