In data we trust: X-ray diffraction experiments for charge density investigations

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2023 Oct 1;79(Pt 5):344-345. doi: 10.1107/S205252062300776X. Epub 2023 Sep 19.

Abstract

A short commentary is given on the paper by Vosegaard et al. [Acta Cryst. (2023), 79, 380-391], which compares charge density models derived from four datasets measured on conventional diffractometers with the results of a high-quality dataset from SPring-8.

Keywords: charge density; data quality; multipole model; topological analysis of the electron density.