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

• Published in: Acta crystallographica. Section E, Crystallographic communications Vol. 71; no. 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: International Union of Crystallography 01-09-2015
• Subjects: cross bridge; crystal structure; cylam; iron; macrocycle
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989015015340

The title compound, [FeCl
2
(C
14
H
30
N
4
)]PF
6
, contains Fe
3+
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 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-tetraazabicyclo[6.6.2]hexadecane prevent dimerization upon oxidation.