Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.

ABSTRACT: Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that employs aspherical atomic scattering factors obtained from stockholder partitioning of a theoretically determined tailor-made static electron density. HAR overcomes many of the known limitations of independent atom modelling (IAM), such as too short element-hydrogen distances, r(X-H), or too large atomic displacement parameters (ADPs). This study probes the accuracy and precision of anisotropic hydrogen and non-hydrogen ADPs and of r(X-H) values obtained from HAR. These quantities are compared and found to agree with those obtained from (i) accurate neutron diffraction data measured at the same temperatures as the X-ray data and (ii) multipole modelling (MM), an established alternative method for interpret

SUBMITTER: Fugel M 

PROVIDER: S-EPMC5755575 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature