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

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

doi:10.1107/S2056989015015340

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

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^*

^*Corresponding author for this work

Imaging Chemistry & Biology

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Pages (from-to)	1073-1076
Number of pages	4
Journal	Acta Crystallographica Section E: Crystallographic Communications
Volume	71
DOIs	https://doi.org/10.1107/S2056989015015340
Publication status	Published - 1 Sept 2015

Keywords

Cross bridge
Crystal structure
Cylam
Iron
Macrocycle

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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, 1073-1076. https://doi.org/10.1107/S2056989015015340

@article{636dcbdab53d40548e69f3d2116ad643,

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

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.",

keywords = "Cross bridge, Crystal structure, Cylam, Iron, Macrocycle",

author = "Funwie, {Neil L.} and Cain, {Amy N.} and Fanning, {Brian Z.} and Hageman, {Serena A.} and Malorie Mullens and Roberts, {Travis K.} and Turner, {Daniel J.} and Valdez, {Cammi N.} and Vaughan, {Robert W.} and Ermias, {Henok G.} and Silversides, {Jon D.} and Archibald, {Stephen J.} and Hubin, {Timothy J.} and Prior, {Timothy J.}",

year = "2015",

month = sep,

day = "1",

doi = "10.1107/S2056989015015340",

language = "English",

volume = "71",

pages = "1073--1076",

journal = "Acta Crystallographica Section E: Crystallographic Communications",

issn = "2056-9890",

publisher = "International Union of Crystallography",

}

Funwie, NL, Cain, AN, Fanning, BZ, Hageman, SA, Mullens, M, Roberts, TK, Turner, DJ, Valdez, CN, Vaughan, RW, Ermias, HG, Silversides, JD, Archibald, SJ, Hubin, TJ & Prior, TJ 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, vol. 71, pp. 1073-1076. https://doi.org/10.1107/S2056989015015340

TY - JOUR

T1 - Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate

AU - Funwie, Neil L.

AU - Cain, Amy N.

AU - Fanning, Brian Z.

AU - Hageman, Serena A.

AU - Mullens, Malorie

AU - Roberts, Travis K.

AU - Turner, Daniel J.

AU - Valdez, Cammi N.

AU - Vaughan, Robert W.

AU - Ermias, Henok G.

AU - Silversides, Jon D.

AU - Archibald, Stephen J.

AU - Hubin, Timothy J.

AU - Prior, Timothy J.

PY - 2015/9/1

Y1 - 2015/9/1

N2 - 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.

AB - 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.

KW - Cross bridge

KW - Crystal structure

KW - Cylam

KW - Iron

KW - Macrocycle

UR - http://www.scopus.com/inward/record.url?scp=84957586206&partnerID=8YFLogxK

U2 - 10.1107/S2056989015015340

DO - 10.1107/S2056989015015340

M3 - Article

AN - SCOPUS:84957586206

SN - 2056-9890

VL - 71

SP - 1073

EP - 1076

JO - Acta Crystallographica Section E: Crystallographic Communications

JF - Acta Crystallographica Section E: Crystallographic Communications

ER -

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

Abstract

Keywords

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