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Crystal structure of tetra-aqua-(di-methyl-formamide)-tetra-kis-(?-N,2-dioxido-benzene-1-carboximidato)tetra-kis-(?-tri-methyl-acetato)-tetra-manganese(III)sodiumyttrium-di-methyl-formamide-water (1/8.04/0.62).

ABSTRACT: The synthesis and crystal structure for the title compound, [YNaMn4(C7H4NO3)4(C5H9O2)4(H2O)3.76(C3H7NO)0.24]·8.04C3H7NO·0.62H2O or [Y(III)Na(OTMA)4[12-MCMn(III)N(shi)-4](H2O)3.76(DMF)0.24·8.04DMF·0.62H2O, where OTMA is tri-methyl-acetate, MC is metallacrown, shi(3-) is salicyl-hydroximate, and DMF is N,N-di-methyl-formamide, is reported. The macrocyclic metallacrown consists of an -[Mn(III)-N-O]4- ring repeat unit, and the metallacrown captures one Y(III) ion and one Na(I) ion in the central cavity on opposite faces of the metallacrown. Overall the metallacrown is domed towards the side of the Na(I) ion. Both the Y(III) and Na(I) ions are eight-coordinate, and the tri-methyl-acetate anions bridge the central Y(III) to each ring Mn(III) ion. The ring Mn(III) ions are six-coordinate with a tetra-gonally distorted octa-hedral geometry.

SUBMITTER: Travis JR

PROVIDER: S-EPMC4645067 | biostudies-literature | 2015 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of tetra-aqua-(di-methyl-formamide)-tetra-kis-(μ-N,2-dioxido-benzene-1-carboximidato)tetra-kis-(μ-tri-methyl-acetato)-tetra-manganese(III)sodiumyttrium-di-methyl-formamide-water (1/8.04/0.62).

Travis Jordan R JR Zeller Matthias M Zaleski Curtis M CM

Acta crystallographica. Section E, Crystallographic communications 20151010 Pt 11

The synthesis and crystal structure for the title compound, [YNaMn4(C7H4NO3)4(C5H9O2)4(H2O)3.76(C3H7NO)0.24]·8.04C3H7NO·0.62H2O or [Y(III)Na(OTMA)4[12-MCMn(III)N(shi)-4](H2O)3.76(DMF)0.24·8.04DMF·0.62H2O, where OTMA is tri-methyl-acetate, MC is metallacrown, shi(3-) is salicyl-hydroximate, and DMF is N,N-di-methyl-formamide, is reported. The macrocyclic metallacrown consists of an -[Mn(III)-N-O]4- ring repeat unit, and the metallacrown captures one Y(III) ion and one Na(I) ion in the central cav ...[more]

PMID: 26594496

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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

Crystal structure of tetra-aqua-(di-methyl-formamide)-tetra-kis-(?-N,2-dioxido-benzene-1-carboximidato)tetra-kis-(?-tri-methyl-acetato)-tetra-manganese(III)sodiumyttrium-di-methyl-formamide-water (1/8.04/0.62).

Publications

Crystal structure of tetra-aqua-(di-methyl-formamide)-tetra-kis-(μ-N,2-dioxido-benzene-1-carboximidato)tetra-kis-(μ-tri-methyl-acetato)-tetra-manganese(III)sodiumyttrium-di-methyl-formamide-water (1/8.04/0.62).

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