Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate

• Main Authors: Neil L. Funwie, Amy N. Cain, Brian Z. Fanning, Serena A. Hageman, Malorie Mullens, Travis K. Roberts, Daniel J. Turner, Cammi N. Valdez, Robert W. Vaughan, Henok G. Ermias, Jon D. Silversides, Stephen J. Archibald, Timothy J. Hubin, Timothy J. Prior
• Format: Article
• Language: English
• Published: International Union of Crystallography 2015-09-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; macrocycle; cross bridge; iron; cylam
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989015015340
• ISSN: 2056-9890

The title compound, [FeCl2(C14H30N4)]PF6, contains Fe3+ coordinated by the four nitrogen atoms of an ethylene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octahedral environment. In contrast to other similar compounds this is a monomer. Intermolecular C—H...Cl interactions exist in the structure between the complex ions. Comparison with the mononuclear Fe2+ complex of the same ligand shows that the smaller Fe3+ 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-tetraazabicyclo[6.6.2]hexadecane prevent dimerization upon oxidation.