A new 2D metal coordination polymer, [Zn(pydc)(L)(H₂O)]_n·5nH₂O (1, H₂pydc = pyridine- 3,4-dicarboxylic acid, L = 3-(2-pyridyl)pyrazole), was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, FT-IR, thermogravimetric, fluorescence spectrum and elemental analysis techniques. Complex 1 belongs to the monoclinic system, P2₁/c space group, with a = 10.707(5), b = 14.221(5), c = 13.278(5) Å, β = 102.071(5)°, V = 1977.1(14) ų and Z = 2. It features a 2D network constructed by pydc^2- and L ligand. In addition, the quantum-chemical calculations were accomplished on ‘molecular fragments’ extracted from the crystal structure of 1 using the PBE0/LANL2DZ method built in Gaussian 16 Program. The calculation values denoted the distinct covalent interaction between the coordinated atoms and Zn(II) ion.