A Fivefold Interpenetrating dmd Topological Copper(I) Cyanide Complex Formed by C-C Bond Cleavage of Acetonitrile

The solvothermal reaction of a mixture of copper nitrate and 3,5-bis(4-pyridyl)-1H-1,2,4-triazole (4,4-Hbpt) in a mixed acetonitrile/water solvent leads to a special copper(I) cyanide complex Cu-3(CN)(3)(4,4-Hbpt)(2) (1) with a fivefold interpenetrating dmd topological framework. The cyanide ligands in the structure are generated in situ from the C-C cleavage of acetonitrile under solvothermal conditions. Solid-state luminescence experiments show that 1 can emit efficient violet luminescence, and the possible emission mechanism was investigated in detail through theoretical calculations. The results may be helpful for the design and synthesis of efficient luminescent materials.