A novel coordination compound [Cu(IN)₂(CH₃OH)₂](1)(HIN＝4-pyridinecarboxylic acid) has been synthesized by the layer method. The structure was characterized by means of elemental analysis, IR spectroscopy, TGA analyses, magnetic properties, and single-crystal X-ray diffraction. The complex 1 crystallize in monoclinic system, space group C₂. Crystal data of 1: a＝0.947(3) nm, b＝1.333(3) nm, c＝0.746(18) nm, β＝128.25(5)°, Z＝2, V＝0.740(3) nm³, M_r＝371.83, D_c＝1.669 Mg•m^－3, μ＝1.510 mm^－1 , F(000)＝382. The final R₁ and wR₂ are 0.0751 and 0.1468. The central Cu(II) ion of the complex 1 is in slightly distorted octahedron geometry coordinated by four 4-pyridinecarboxylic acid radical and two methanol molecules; the Cu(II) ions are linked by IN ligand into a two-dimensional (4,4)-net structure; furthermore the adjacent 2D layer assembled into a three-dimensional two-folded interpenetration α-Po net frameworks via the weak C—H…O hydrogen bonded interaction. At the same time, the experimental structure was optimized and the magnetic coupling behavior of 1 was studied using the Broken Symmetry (BS) methods.

Key words: 4-pyridinecarboxylic acid, crystal structure, hydrogen bond, magnetic properties, density functional theory