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Crystal structure, Hirshfeld surface analysis and DFT studies of tetra-kis-(μ-3-nitro-benzoato-κ² O ¹:O ^1')bis-[(N,N-di-methyl-formamide-κO)copper(II)] di-methyl-formamide disolvate.

ABSTRACT: The title compound, [Cu₂(C₇H₄NO₄)₄(C₃H₇NO)₂]·(C₃H₇NO)₂, is a binuclear copper(II) complex located on an inversion center midway between the two copper(II) cations. The asymmetric unit consists of one Cu^II cation, two 3-nitro-benzoato ligands, and two di-methyl-formamide (DMF) mol-ecules, one of which coordinates to the Cu^II cation and one is a solvate mol-ecule. The carboxyl-ate groups of the ligands bridge two Cu^II cations with a Cu-Cu distance of 2.6554 (6) Å, completing a distorted octa-hedral O₅Cu coordination environment. The dihedral angles between the carboxyl-ate and the aromatic ring planes of the two independent ligands are different from one another, viz. 5.2 (3) and 23.9 (3)°. The three-dimensional structure is consolidated by weak C-H⋯O inter-actions and stabilized by π-π stacking inter-actions between the aromatic rings. The complex and the free ligand were further characterized by Fourier-transform infrared spectroscopy (FT-IR), and the energies of the frontier mol-ecular orbitals of the complex were determined by DFT calculations at the B3LYP/def2-TZVP level of theory.

SUBMITTER: Ziyaev MA

PROVIDER: S-EPMC8587988 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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Publications

Crystal structure, Hirshfeld surface analysis and DFT studies of tetra-kis-(μ-3-nitro-benzoato-κ2 O 1:O 1')bis-[(N,N-di-methyl-formamide-κO)copper(II)] di-methyl-formamide disolvate.

Ziyaev Mavlonbek A MA Ashurov Jamshid M JM Eshimbetov Alisher G AG Ibragimov Bakhtiyar T BT

Acta crystallographica. Section E, Crystallographic communications 20211026 Pt 11

The title compound, [Cu2(C7H4NO4)4(C3H7NO)2]·(C3H7NO)2, is a binuclear copper(II) complex located on an inversion center midway between the two copper(II) cations. The asymmetric unit consists of one CuII cation, two 3-nitro-benzoato ligands, and two di-methyl-formamide (DMF) mol-ecules, one of which coordinates to the CuII cation and one is a solvate mol ...[more]

PMID: 34868656

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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 Φ 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 Λ 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 τ = 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, Hirshfeld surface analysis and DFT studies of tetra-kis-(μ-3-nitro-benzoato-κ² O ¹:O ^1')bis-[(N,N-di-methyl-formamide-κO)copper(II)] di-methyl-formamide disolvate.

Publications

Crystal structure, Hirshfeld surface analysis and DFT studies of tetra-kis-(μ-3-nitro-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)] di-methyl-formamide disolvate.

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