title: Crystal structure of di-chlorido-(4,11-dimethyl-1,4,8,11-tetra-aza-bicyclo-[6.6.2]hexa-deca-ne)iron(III) hexa-fluorido-phosphate.
abstract: The title compound, [FeCl2(C14H30N4)]PF6, contains Fe(3+) coordinated by the four nitro-gen atoms of an ethyl-ene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octa-hedral environment. In contrast to other similar compounds this is a monomer. Inter-molecular C-H⋯Cl inter-actions exist in the structure between the complex ions. Comparison with the mononuclear Fe(2+) complex of the same ligand shows that the smaller Fe(3+) ion is more fully engulfed by the cavity of the bicyclic ligand. Comparison with the μ-oxido dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,11-dimethyl-1,4,8,11-tetra-aza-bicyclo-[6.6.2]hexa-decane prevent dimerization upon oxidation.
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Neil L
authors.initials: NL
authors.lastname: Funwie
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Amy N
authors.initials: AN
authors.lastname: Cain
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Brian Z
authors.initials: BZ
authors.lastname: Fanning
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Serena A
authors.initials: SA
authors.lastname: Hageman
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Malorie
authors.initials: M
authors.lastname: Mullens
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Travis K
authors.initials: TK
authors.lastname: Roberts
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Daniel J
authors.initials: DJ
authors.lastname: Turner
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Cammi N
authors.initials: CN
authors.lastname: Valdez
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Robert W
authors.initials: RW
authors.lastname: Vaughan
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Henok G
authors.initials: HG
authors.lastname: Ermias
authors.affiliation: Department of Chemistry, University of Hull, Cottingham Road, Hull, HU6 7RX, England.
authors.forename: Jon D
authors.initials: JD
authors.lastname: Silversides
authors.affiliation: Department of Chemistry, University of Hull, Cottingham Road, Hull, HU6 7RX, England.
authors.forename: Stephen J
authors.initials: SJ
authors.lastname: Archibald
authors.affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Hubin
authors.affiliation: Department of Chemistry, University of Hull, Cottingham Road, Hull, HU6 7RX, England.
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Prior
keywords: cross bridge; crystal structure; cylam; iron; macrocycle