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Crystal structure of tetra-kis-[?-2-(meth-oxy-carbon-yl)benzoato-?2O1:O1']bis-[(N,N-di-methyl-formamide-?O)copper(II)](Cu-Cu) di-methyl-formamide disolvate.

ABSTRACT: The title compound, [Cu2(C9H7O4)4(C3H7NO)2]·2C3H7NO, crystallizes in the monoclinic P21/c space group, with the binuclear copper unit occupying a special position on an inversion center, i.e. the asymmetric unit of the crystal consists of one CuII ion, two 2-(meth-oxy-carbon-yl)benzoate ligands, and two DMF mol-ecules (one coordinated and one solvate). The binuclear complex displays a paddle-wheel-shaped structure with the two copper atoms being in a Jahn-Teller-distorted octa-hedral coordination environment. Each 2-(meth-oxy-carbon-yl)benzoate substituent acts as a bridging ligand and links two Cu atoms with a Cu-Cu distance of 2.633?(1)?Å. The carboxyl-ate groups of the 2-(meth-oxy-carbon-yl)benzoate ligands adopt bidentate syn-syn bridging modes, with dihedral angles between the carboxyl-ate planes and the aromatic rings of 18.427?(4) and 43.029?(6)°. In the crystal, adjacent DMF mol-ecules coordinated to copper atoms are arranged in a mutual 'head-to-tail' manner by offset face-to-face ?-? stacking inter-actions, resulting in chains along the c-axis direction. The planes of the coordinated DMF mol-ecules are parallel to each other, the distance between them being 3.33?(1)?Å. A three-dimensional structure is assembled from the chains by weak C-H?O and C-H?? inter-molecular inter-actions involving the DMF solvent mol-ecules. One of the methyl ester groups is disordered over two sites with an occupancy ratio of 0.751?(12):0.249?(12).

SUBMITTER: Wang J

PROVIDER: S-EPMC5947489 | biostudies-other | 2018 May

REPOSITORIES: biostudies-other

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Crystal structure of tetra-kis-[μ-2-(meth-oxy-carbon-yl)benzoato-κ2O1:O1']bis-[(N,N-di-methyl-formamide-κO)copper(II)](Cu-Cu) di-methyl-formamide disolvate.

Wang Jinglin J Su Feng F Shi Lili L

Acta crystallographica. Section E, Crystallographic communications 20180424 Pt 5

The title compound, [Cu2(C9H7O4)4(C3H7NO)2]·2C3H7NO, crystallizes in the monoclinic P21/c space group, with the binuclear copper unit occupying a special position on an inversion center, i.e. the asymmetric unit of the crystal consists of one CuII ion, two 2-(meth-oxy-carbon-yl)benzoate ligands, and two DMF mol-ecules (one coordinated and one so ...[more]

PMID: 29850093

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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-kis-[?-2-(meth-oxy-carbon-yl)benzoato-?2O1:O1']bis-[(N,N-di-methyl-formamide-?O)copper(II)](Cu-Cu) di-methyl-formamide disolvate.

Publications

Crystal structure of tetra-kis-[μ-2-(meth-oxy-carbon-yl)benzoato-κ<sup>2</sup><i>O</i><sup>1</sup>:<i>O</i><sup>1'</sup>]bis-[(<i>N</i>,<i>N</i>-di-methyl-formamide-κ<i>O</i>)copper(II)](<i>Cu</i>-<i>Cu</i>) di-methyl-formamide disolvate.

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