title: Metal distribution and disorder in the crystal structure of [NH2Et2][Cr7MF8((t)BuCO2)16] wheel molecules for M = Mn, Fe, Co, Ni, Cu, Zn and Cd.
abstract: The homometallic wheel compound [Cr8F8(O2CCMe3)16] formed with fluorine and pivalic acid ligands can be modified by introducing in the synthesis process a divalent cation M capable of octahedral coordination instead of one of the trivalent Cr centres in the ring. Heterometallic mono-anionic species [Cr7MF8(O2CCMe3)16](-) can form diethylammonium salts and be crystallized from ethylacetate solution as compounds with the general formula [NH2Et2][Cr7MF8((t)BuCO2)16][C4H8O2]0.5 for M = Mn, Fe, Co, Ni, Cu, Zn and Cd. Their structures are isomorphous, belonging to the space group P21/c. The study has determined the degree of order for the individual M heterometal over the possible metal positions of the ring in the crystal structure by modelling based on X-ray diffraction data. The model took into account disorder in tert-butyl groups of the pivalate ligands and in the position and orientation of the ethylacetate solvent molecule. The heterometal turned out to be partly ordered in the crystal structure.
authors.affiliation: Department of Chemistry, Aarhus University, Langelandsgade 140, Aarhus C 8000, Denmark.
authors.forename: Finn Krebs
authors.initials: FK
authors.lastname: Larsen
authors.affiliation: Department of Chemistry, Aarhus University, Langelandsgade 140, Aarhus C 8000, Denmark.
authors.forename: Jacob
authors.initials: J
authors.lastname: Overgaard
authors.affiliation: Department of Chemistry, Aarhus University, Langelandsgade 140, Aarhus C 8000, Denmark.
authors.forename: Mogens
authors.initials: M
authors.lastname: Christensen
authors.affiliation: Bragg Institute, ANSTO, Locked Bag 2001, Kirrawee, DC, NSW 2232, Australia.
authors.forename: Garry James
authors.initials: GJ
authors.lastname: McIntyre
authors.affiliation: School of Chemistry, University of Manchester, England.
authors.forename: Grigore
authors.initials: G
authors.lastname: Timco
authors.affiliation: School of Chemistry, University of Manchester, England.
authors.forename: Richard E P
authors.initials: RE
authors.lastname: Winpenny
keywords: disorder modelling; metal-substituted Cr-wheel compounds