On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.

ABSTRACT: This study examines various methods for modelling the electron density and, thus, the electrostatic potential of an organometallic complex for use in crystal structure refinement against 3D electron diffraction (ED) data. It focuses on modelling the scattering factors of iron(III), considering the electron density distribution specific for coordination with organic linkers. We refined the structural model of the metal-organic complex, iron(III) acetylacetonate (FeAcAc), using both the independent atom model (IAM) and the transferable aspherical atom model (TAAM). TAAM refinement initially employed multipolar parameters from the MATTS databank for acetylacetonate, while iron was modelled with a spherical and neutral approach (TAAM ligand). Later, custom-made TAAM scattering factors for Fe-O

SUBMITTER: Pacoste L 

PROVIDER: S-EPMC11364031 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature