Absolute structure determination using CRYSTALS

Acta Crystallogr C Struct Chem. 2016 Apr;72(Pt 4):261-7. doi: 10.1107/S2053229616003570. Epub 2016 Mar 5.

Abstract

A study of post-refinement absolute structure determination using previously published data was carried out using the CRYSTALS software package. We show that absolute structure determination may be carried out optimally using the analyses available in CRYSTALS, and that it is not necessary to have the separate procedures absolute structure determination and no interest in absolute structure as proposed by Flack [Chimia (2014), 68, 26-30].

Keywords: Absolute structure; CRYSTALS; Flack parameter; least-squares refinement.