Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions.

ABSTRACT: A method of ab initio crystal structure determination from powder diffraction data for organic and metal-organic compounds, which does not require prior indexing of the powder pattern, has been developed. Only a reasonable molecular geometry is required, needing knowledge of neither unit-cell parameters nor space group. The structures are solved from scratch by a global fit to the powder data using the new program FIDEL-GO (`FIt with DEviating Lattice parameters - Global Optimization'). FIDEL-GO uses a similarity measure based on cross-correlation functions, which allows the comparison of simulated and experimental powder data even if the unit-cell parameters deviate strongly. The optimization starts from large sets of random structures in various space groups. The unit-cell parameters, mo

SUBMITTER: Habermehl S 

PROVIDER: S-EPMC9004021 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature