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

• Published in: Acta crystallographica. Section E, Crystallographic communications Vol. 71; no. Pt 9; pp. 1073 - 1076
• Main Authors: Funwie, Neil L, Cain, Amy N, Fanning, Brian Z, Hageman, Serena A, Mullens, Malorie, Roberts, Travis K, Turner, Daniel J, Valdez, Cammi N, Vaughan, Robert W, Ermias, Henok G, Silversides, Jon D, Archibald, Stephen J, Hubin, Timothy J, Prior, Timothy J
• Format: Journal Article
• Language: English
• Published: England International Union of Crystallography 01-09-2015
• Subjects: Research Communications; cross bridge; crystal structure; cylam; iron; macrocycle
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989015015340

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.