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Crystal structure of di-chlorido-(4,11-dimethyl-1,4,8,11-tetra-aza-bicyclo-[6.6.2]hexa-deca-ne)iron(III) hexa-fluorido-phosphate.

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 - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: Inter-molecular C-H⋯Cl inter-actions 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-tetra-aza-bicyclo-[6.6.2]hexa-decane prevent dimerization upon oxidation.

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Affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.

ABSTRACT
The title compound, [FeCl2(C14H30N4)]PF6, contains Fe(3+) coordinated by the four nitro-gen atoms of an ethyl-ene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octa-hedral environment. In contrast to other similar compounds this is a monomer. Inter-molecular C-H⋯Cl inter-actions 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-tetra-aza-bicyclo-[6.6.2]hexa-decane prevent dimerization upon oxidation.

No MeSH data available.


ORTEP representation of the asymmetric unit with atoms drawn as 50% probability ellipsoids.
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fig1: ORTEP representation of the asymmetric unit with atoms drawn as 50% probability ellipsoids.

Mentions: The asymmetric unit of the title compound contains one complete Fe3+ mononuclear cross-bridged cyclam complex and a single PF6− anion. The metal is hexa­coordinate in the so-called cis-V geometry common for macrocycles of this type. It is coordinated by four nitro­gen atoms of the macrocycle and two cis chloride ions, as shown in Fig. 1 ▸. The Fe—Cl bond lengths are similar to those of other comparable Fe3+ complexes. The relatively long Fe—N bonds strongly suggest the Fe3+ present is in a high-spin configuration.


Crystal structure of di-chlorido-(4,11-dimethyl-1,4,8,11-tetra-aza-bicyclo-[6.6.2]hexa-deca-ne)iron(III) hexa-fluorido-phosphate.

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 - Acta Crystallogr E Crystallogr Commun (2015)

ORTEP representation of the asymmetric unit with atoms drawn as 50% probability ellipsoids.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4555389&req=5

fig1: ORTEP representation of the asymmetric unit with atoms drawn as 50% probability ellipsoids.
Mentions: The asymmetric unit of the title compound contains one complete Fe3+ mononuclear cross-bridged cyclam complex and a single PF6− anion. The metal is hexa­coordinate in the so-called cis-V geometry common for macrocycles of this type. It is coordinated by four nitro­gen atoms of the macrocycle and two cis chloride ions, as shown in Fig. 1 ▸. The Fe—Cl bond lengths are similar to those of other comparable Fe3+ complexes. The relatively long Fe—N bonds strongly suggest the Fe3+ present is in a high-spin configuration.

Bottom Line: Inter-molecular C-H⋯Cl inter-actions 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-tetra-aza-bicyclo-[6.6.2]hexa-decane prevent dimerization upon oxidation.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry and Physics, Southwestern Oklahoma State University, Weatherford, OK 73096, USA.

ABSTRACT
The title compound, [FeCl2(C14H30N4)]PF6, contains Fe(3+) coordinated by the four nitro-gen atoms of an ethyl-ene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octa-hedral environment. In contrast to other similar compounds this is a monomer. Inter-molecular C-H⋯Cl inter-actions 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-tetra-aza-bicyclo-[6.6.2]hexa-decane prevent dimerization upon oxidation.

No MeSH data available.