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Single crystals of organic-inorganic hybrid compound (C7H9N4O2).[ZnCl3(H2O)] has been synthesized by slow evaporation at room temperature and characterized by X-ray diffraction analysis, UV-visible, infrared spectroscopy (FTIR), and 1H NMR. The complex was crystallized in the monoclinic system with P 21/c space group. Moreover, the composition of the complex contains a distorted tetrahedral [ZnCl3(H2O)]−1 anion and one protonated theophyllinium cation. The Zn(II) ion is coordinated by three Cl atoms and one oxygen atom from the water molecule in a close to tetrahedral geometry. The intermolecular hydrogen bonds (O–H…O, O–H…Cl and N-H…Cl) are together playing a vital role in stabilizing of the crystal packing. The antibacterial activity of the complex was evaluated against some bacteria Escherichia coli and Staphylococcus aureus. The compound shown greater antibacterial activity with a MIC value 1.25 mg/µL.