Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing.

ABSTRACT: A method for the ab initio crystal structure determination of organic compounds by a fit to the pair distribution function (PDF), without prior knowledge of lattice parameters and space group, has been developed. The method is called 'PDF-Global-Fit' and is implemented by extension of the program FIDEL (fit with deviating lattice parameters). The structure solution is based on a global optimization approach starting from random structural models in selected space groups. No prior indexing of the powder data is needed. The new method requires only the molecular geometry and a carefully determined PDF. The generated random structures are compared with the experimental PDF and ranked by a similarity measure based on cross-correlation functions. The most promising structure candi

SUBMITTER: Schlesinger C 

PROVIDER: S-EPMC8202035 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature