The design, synthesis and fabrication of novel metal-based complexes with biologically relevant molecules have attracted considerable attention due to their potential applications in technology and medicine. Three new copper(II) coordination compounds with isoconazole (L1) and econazole (L2), well-known antifungal drugs, which showed potent activity against a variety of fungal and yeast infections, have been synthesized and fully characterized by X-ray crystallography. Complex with L1 has been isolated in the form of solvate cocrystal formed by complex anion [CuCl3(L1)]− and (HL1)+ cation with the molecular composition of [CuCl3(L1)]•HL1•CH3OH (1) (Fig. 1). The compound 1 crystallizes in monoclinic space group Cc, a = 14.274(2), b = 8.859(7), c = 34.740(2) Å, β = 96.285(4)°. The anionic moiety in 1 has Cu(II) ion in a tetrahedral environment. The isoconazole molecule acts as a neutral monodentate ligand and coordinates to copper(II) ion by the nitrogen atom of imidazole group, Cu–N1A = 1.966(8) Å, and the other three positions in the tetrahedron are occupied by three chloro ligands with the Cu1–Cl distances being in the range 2.232(3) - 2.254(3) Å. The protonated imidazole group of L1 served as a counter-ion and linked with complex cation by charge-assisted N1b−H···Cl6 = 3.182 Å hydrogen bond. The solvate methanol molecule is involved in molecular assembly via weak O1M−H···Cl7 = 3.309 Å H-bond. Coordination compounds [Cu(pht)(L1)2]n (2) and [Cu(pht)(L2)2]n (3) (where H2pht = o-phthalic acid) with isoconazole and econazole have been obtained using Cu(II) phthalate dihydrate in the reaction with L1 or L2. The structures of 2 and 3 reveal a similar chain coordination polymer (Fig. 2). Compounds crystallize in monoclinic space groups: P21/n, a = 15.457(6), b = 13.098(2), c = 22.867(4)Å, β = 105.40(3)° and C2/c, a = 30.695(3), b = 13.070(9), c = 24.630(2) Å, β = 117.506(1)° for 2 and 3, respectively. The coordination of Cu(II) atom is square-planar and realized by two nitrogen atoms in trans-positions from two symmetry independent monodentate L1 or L2 ligands, Cu1−N1a = 1.972(16)/1.984(3) Å and Cu1−N1b = 1.990(12)/1.990(3) Å, and oxygen atoms from two pht2− ligands, Cu−О2 = 1.989(15)/1.948(3), Cu−О4 = 1.936(17)/1.948(3) Å, in 2/3, respectively. The phthalate ligands serve as exo-bidentate O,O′-ligands and coordinate via carboxylic groups to neighboring Cu(II) atoms, linking them to a zigzag-like polymeric chain along the crystallographic b axis. Thus, the difference in chlorine substituents of the L1 and L2 ligands does not influence on the overall architecture of the molecular assembly and indicate the ability to target specific building blocks with given geometry prior to the assembly process.figureFig. 1. [CuCl3(L1)]•HL1•CH3OH (1)Fig. 2. [Cu(pht)(L2)2]n (3)