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

Prior, T.J.; Cain, A.N.; Hubin, T.J.; Archibald, S.J.; Silversides, J.D.; Ermias, H.G.; Vaughan, R.W.; Valdez, C.N.; Turner, D.J.; Roberts, T.K.; Mullens, M.; Hageman, S.A.; Fanning, B.Z.; Funwie, N.L.; 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.

Authors

A.N. Cain

T.J. Hubin

S.J. Archibald

J.D. Silversides

H.G. Ermias

R.W. Vaughan

C.N. Valdez

D.J. Turner

T.K. Roberts

M. Mullens

S.A. Hageman

B.Z. Fanning

N.L. Funwie

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



Abstract

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.

Journal Article Type Article
Publication Date Sep 1, 2015
Journal Acta crystallographica. Section E
Print ISSN 2056-9890
Electronic ISSN 2056-9890
Publisher International Union of Crystallography
Peer Reviewed Peer Reviewed
Volume 71
Issue 9
Pages 1073-1076
Institution Citation Funwie, N. L., Cain, A. N., Fanning, B. Z., Hageman, S. A., Mullens, M., Roberts, T. K., …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. https://doi.org/10.1107/S2056989015015340
DOI https://doi.org/10.1107/S2056989015015340
Keywords Crystal structure, Macrocycle, Cross bridge, Iron, Cylam
Publisher URL http://scripts.iucr.org/cgi-bin/paper?S2056989015015340
Copyright Statement This open-access article is distributed under the terms of the Creative Commons Attribution Licence http://creativecommons....ses/by/2.0/uk/legalcode , which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
Additional Information Copy of article published in: Acta crystallographica. Section E, 2005, v.71

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Copyright Statement
This open-access article is distributed under the terms of the Creative Commons Attribution Licence http://creativecommons.org/licenses/by/2.0/uk/legalcode , which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.







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