Dichloro(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)iron(III) hexafluorophosphate

James M. McClain; Danny L. Maples; Randall D. Maples; Dallas L. Matz; Sebastian M. Harris; Andrew D.L. Nelson; Jon D. Silversides; Stephen J. Archibald; Timothy J. Hubin

doi:10.1107/S0108270106040765

Dichloro(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)iron(III) hexafluorophosphate

James M. McClain, Danny L. Maples, Randall D. Maples, Dallas L. Matz, Sebastian M. Harris, Andrew D.L. Nelson, Jon D. Silversides, Stephen J. Archibald^*, Timothy J. Hubin

^*Corresponding author for this work

Imaging Chemistry & Biology

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7 Citations (Scopus)

Abstract

The title compound, [FeCl₂(C₁₂H₂₆N ₄)]PF₆, is the first mono-nuclear Fe³⁺ complex of an ethylene cross-bridged tetraazamacrocycle to be structurally characterized. Comparison with the mononuclear Fe²⁺ complex of the same ligand shows that the smaller Fe³⁺ ion is more fully encapsulated by the cavity of the bicyclic ligand. Comparison with the μ-oxo dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane prevent dimerization upon oxidation of the metal centre. N_ax-Fe ³⁺-N_ax bond angles (ax is axial), and thus the degree of encapsulation by the ligand, are quite different between the mononuclear and dinuclear μ-oxo species, which is probably the consequence of steric considerations.

Original language	English
Pages (from-to)	m553-m555
Journal	Acta Crystallographica Section C: Crystal Structure Communications
Volume	62
Issue number	11
DOIs	https://doi.org/10.1107/S0108270106040765
Publication status	Published - Nov 2006

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McClain, J. M., Maples, D. L., Maples, R. D., Matz, D. L., Harris, S. M., Nelson, A. D. L., Silversides, J. D., Archibald, S. J., & Hubin, T. J. (2006). Dichloro(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)iron(III) hexafluorophosphate. Acta Crystallographica Section C: Crystal Structure Communications, 62(11), m553-m555. https://doi.org/10.1107/S0108270106040765

@article{2d435d393f5340469c8152602e3240ed,

title = "Dichloro(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)iron(III) hexafluorophosphate",

abstract = "The title compound, [FeCl2(C12H26N 4)]PF6, is the first mono-nuclear Fe3+ complex of an ethylene cross-bridged tetraazamacrocycle to be structurally characterized. Comparison with the mononuclear Fe2+ complex of the same ligand shows that the smaller Fe3+ ion is more fully encapsulated by the cavity of the bicyclic ligand. Comparison with the μ-oxo dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane prevent dimerization upon oxidation of the metal centre. Nax-Fe 3+-Nax bond angles (ax is axial), and thus the degree of encapsulation by the ligand, are quite different between the mononuclear and dinuclear μ-oxo species, which is probably the consequence of steric considerations.",

author = "McClain, {James M.} and Maples, {Danny L.} and Maples, {Randall D.} and Matz, {Dallas L.} and Harris, {Sebastian M.} and Nelson, {Andrew D.L.} and Silversides, {Jon D.} and Archibald, {Stephen J.} and Hubin, {Timothy J.}",

year = "2006",

month = nov,

doi = "10.1107/S0108270106040765",

language = "English",

volume = "62",

pages = "m553--m555",

journal = "Acta Crystallographica Section C: Crystal Structure Communications",

issn = "0108-2701",

publisher = "International Union of Crystallography",

number = "11",

}

TY - JOUR

T1 - Dichloro(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)iron(III) hexafluorophosphate

AU - McClain, James M.

AU - Maples, Danny L.

AU - Maples, Randall D.

AU - Matz, Dallas L.

AU - Harris, Sebastian M.

AU - Nelson, Andrew D.L.

AU - Silversides, Jon D.

AU - Archibald, Stephen J.

AU - Hubin, Timothy J.

PY - 2006/11

Y1 - 2006/11

N2 - The title compound, [FeCl2(C12H26N 4)]PF6, is the first mono-nuclear Fe3+ complex of an ethylene cross-bridged tetraazamacrocycle to be structurally characterized. Comparison with the mononuclear Fe2+ complex of the same ligand shows that the smaller Fe3+ ion is more fully encapsulated by the cavity of the bicyclic ligand. Comparison with the μ-oxo dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane prevent dimerization upon oxidation of the metal centre. Nax-Fe 3+-Nax bond angles (ax is axial), and thus the degree of encapsulation by the ligand, are quite different between the mononuclear and dinuclear μ-oxo species, which is probably the consequence of steric considerations.

AB - The title compound, [FeCl2(C12H26N 4)]PF6, is the first mono-nuclear Fe3+ complex of an ethylene cross-bridged tetraazamacrocycle to be structurally characterized. Comparison with the mononuclear Fe2+ complex of the same ligand shows that the smaller Fe3+ ion is more fully encapsulated by the cavity of the bicyclic ligand. Comparison with the μ-oxo dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane prevent dimerization upon oxidation of the metal centre. Nax-Fe 3+-Nax bond angles (ax is axial), and thus the degree of encapsulation by the ligand, are quite different between the mononuclear and dinuclear μ-oxo species, which is probably the consequence of steric considerations.

UR - http://www.scopus.com/inward/record.url?scp=33750913864&partnerID=8YFLogxK

U2 - 10.1107/S0108270106040765

DO - 10.1107/S0108270106040765

M3 - Article

AN - SCOPUS:33750913864

SN - 0108-2701

VL - 62

SP - m553-m555

JO - Acta Crystallographica Section C: Crystal Structure Communications

JF - Acta Crystallographica Section C: Crystal Structure Communications

IS - 11

ER -

Dichloro(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)iron(III) hexafluorophosphate

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