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

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.


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

Timothy J. Hubin

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Dr Tim Prior
Senior Lecturer in Inorganic Chemistry


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.


Funwie, N. L., Cain, A. N., Fanning, B. Z., Hageman, S. A., Mullens, M., Roberts, T. K., Turner, D. J., Valdez, C. N., Vaughan, R. W., Ermias, H. G., Silversides, J. D., Archibald, S. J., Hubin, T. J., & Prior, T. J. (2015). Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate. Acta Crystallographica Section E: Crystallographic Communications, 71(9), 1073-1076.

Journal Article Type Article
Acceptance Date Aug 17, 2015
Online Publication Date Aug 26, 2015
Publication Date Sep 1, 2015
Deposit Date Oct 1, 2015
Publicly Available Date Nov 23, 2017
Journal Acta crystallographica. Section E
Print ISSN 2056-9890
Publisher International Union of Crystallography
Peer Reviewed Peer Reviewed
Volume 71
Issue 9
Pages 1073-1076
Keywords Crystal structure, Macrocycle, Cross bridge, Iron, Cylam
Public URL
Publisher URL
Additional Information Copy of article published in: Acta crystallographica. Section E, 2005, v.71
Contract Date Nov 23, 2017


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