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Bis(tetra-ethyl-ammonium) bis-(dimethyl-formamide)-tetra-kis-(?-N,2-dioxido-benzene-1-carboximidato)penta-copper(II).

ABSTRACT: The title compound, (C(8)H(20)N)(2)[Cu(5)(C(7)H(4)NO(3))(4)(C(3)H(7)NO)(2)], abbreviated as (TEA)(2)[Cu(II)(12-MC(Cu(II) ) (N(shi))-4](DMF)(2) [where TEA is tetra-ethyl-ammonium, shi(3-) is salicyl-hydroximate (or N,2-dioxidobenzene-1-carboximidate) and DMF is N,N-dimethyl-formamide], contains five Cu(II) ions. Four of the Cu(II) ions are members of a metallacrown ring (MC), while the fifth Cu(II) is bound in a central cavity. Two of the ring Cu(II) ions are five-coordinate with distorted square-pyramidal geometry. The coordination sphere is composed of two shi(3-) ligands and one DMF mol-ecule. The other two ring Cu(II) ions and the central Cu(II) ion are four-coordinate with square-planar geometry. The coordination spheres of these ions are only composed of shi(3-) ligands. The charge of the [Cu(II)(12-MC(Cu(II) ) (N(shi))-4](2-) unit is balanced by two uncoordinated TEA(+) countercations. The structure shows severe static disorder with the metallacrown, the tetra-ethyl-ammonium cations and the DMF solvent mol-ecule all disordered over each of two mutually exclusive sites, with occupancy rates for the major moieties of 0.6215?(6) for the metallacrown, 0.759?(3) for the tetra-ethyl-ammonium ion and 0.537?(6) for the DMF mol-ecules. The metallacrown unit is located on a crystallographic inversion center and disordered about a non-crystallographic twofold axis. The DMF mol-ecule and the tetra-ethyl-ammonium ion are disordered about a non-crystallographic twofold axis and pseudo-inversion center, respectively.

SUBMITTER: Herring J

PROVIDER: S-EPMC3099866 | biostudies-other | 2011 Apr

REPOSITORIES: biostudies-other

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Bis(tetra-ethyl-ammonium) bis-(dimethyl-formamide)-tetra-kis-(μ-N,2-dioxido-benzene-1-carboximidato)penta-copper(II).

Herring Jacob J Zeller Matthias M Zaleski Curtis M CM

Acta crystallographica. Section E, Structure reports online 20110312 Pt 4

The title compound, (C(8)H(20)N)(2)[Cu(5)(C(7)H(4)NO(3))(4)(C(3)H(7)NO)(2)], abbreviated as (TEA)(2)[Cu(II)(12-MC(Cu(II) ) (N(shi))-4](DMF)(2) [where TEA is tetra-ethyl-ammonium, shi(3-) is salicyl-hydroximate (or N,2-dioxidobenzene-1-carboximidate) and DMF is N,N-dimethyl-formamide], contains five Cu(II) ions. Four of the Cu(II) ions are members of a metallacrown ring (MC), while the fifth Cu(II) is bound in a central cavity. Two of the ring Cu(II) ions are five-coordinate with distorted square ...[more]

PMID: 21753949

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Project description:The title compound [Mn6(C7H4NO3)5(C3H5O2)2(C4H6N2)4.17(C3H7NO)1.83]·0.24C3H7NO·1.36CH3OH or Mn(II)(C3H5O2)2[15-MCMn(III)N(shi)-5](Me-Im)4.17(DMF)1.83·0.24DMF·1.36MeOH (where MC is metallacrown, shi(3-) is salicyl-hydroximate, Me-Im is 1-methyl-imidazole, DMF is N,N-di-methyl-formamide, and MeOH is methanol), contains an Mn(II) ion in the central cavity and five Mn(III) ions in the MC ring. The central Mn(II) ion is seven coordinate and has a geometry best described as distorted face-capped trigonal prismatic with ? angles of 6.13, 10.36, and 11.73° and an estimated average s/h ratio of 1.03±0.11. Four of the ring Mn(III) ions are six coordinate with distorted octa-hedral geometries. Two of the Mn(III) ions have ? absolute stereoconfiguration, while the other two Mn(III) ions have a planar configuration. The fifth Mn(III) ion is five coordinate and has a distorted square pyramidal geometry with ? = 0.20. Three of the Mn(III) ions bind one 1-methyl-imidazole ligand. Two of the ring Mn(III) ions have a 1-methyl-imidazole and a DMF disordered over a coordination site. For one of the ring Mn(III) ions, the occupancy ratio of the ligands refines to 0.51?(1):0.49?(1) in favor of the DMF. For the other ring Mn(III) ion, the occupancy ratio of the ligands refines to 0.68?(1):0.32?(1) in favor of the 1-methyl-imidazole. Two propionate anions serve to bridge the central Mn(II) ion between two different Mn(III) ions. The methyl groups of the bridging propionate anions are disordered over two positions. The methyl group disorder also induces disorder in the H atoms of the adjacent methyl-ene C atom to the same degree. For one of the propionate anions, the occupancy ratio refines to 0.752?(8):0.248?(8) and for the second, the occupancy ratio refines to 0.604?(6):0.396?(6). In addition, the disorder of the methyl group of the latter propionate anion is correlated with a partially occupied [0.604?(6)] methanol mol-ecule. Furthermore, a methanol mol-ecule and a DMF mol-ecule are positionally disordered in the lattice. The occupancy refines to 0.757?(7):0.243?(7) in favor of the methanol mol-ecule. Correlated to the occupancy of the methanol and DMF mol-ecules is a disordered benzene ring of one salicyl-hydroximate ligand. The benzene ring is disordered over two positions with an occupancy ratio of 0.757?(7):0.243?(7). Lastly, the two lattice methanol mol-ecules are hydrogen bonded to the 15-MC-5 mol-ecule. For the partially occupied methanol mol-ecule associated with the disordered propionate anion, the hydroxyl group of the methanol is hydrogen bonded to a carboxyl-ate O atom of the propionate anion. For the partially occupied methanol mol-ecule associated with the partially occupied lattice DMF mol-ecule, the hydroxyl group of the methanol is hydrogen bonded to the phenolate O atom of a salicyl-hydroximate ligand and to the carbonyl O atom of a coordinated DMF mol-ecule.

Dataset Information

Bis(tetra-ethyl-ammonium) bis-(dimethyl-formamide)-tetra-kis-(?-N,2-dioxido-benzene-1-carboximidato)penta-copper(II).

Publications

Bis(tetra-ethyl-ammonium) bis-(dimethyl-formamide)-tetra-kis-(μ-N,2-dioxido-benzene-1-carboximidato)penta-copper(II).

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