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The title compound, [Cu 2 (C 7 H 4 NO 4 ) 4 (C 3 H 7 NO) 2 ]·(C 3 H 7 NO) 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 O 5 Cu 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.

acta crystallographica. section e, crystallographic communications

Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2 O 1:O 1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate