On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model.

ABSTRACT: X-ray diffraction is the main source of three-dimensional structural information. In total, more than 1.5 million crystal structures have been refined and deposited in structural databanks (PDB, CSD and ICSD) to date. Almost 99.7% of them were obtained by approximating atoms as spheres within the independent atom model (IAM) introduced over a century ago. In this study, X-ray datasets for single crystals of hydrated α-oxalic acid were refined using several alternative electron density models that abandon the crude spherical approximation: the multipole model (MM), the transferable aspherical atom model (TAAM) and the Hirshfeld atom refinement (HAR) model as a function of the resolution of X-ray data. The aspherical models (MM, TAAM, HAR) give far more accurate and precise single-crystal X-

SUBMITTER: Sanjuan-Szklarz WF 

PROVIDER: S-EPMC7467170 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature