Cobalt complexes have been intensively studied during the last decade due to their huge impact in biological and catalysis applications. 1, 2 In the present work, [Co3(PDMT)Cl6] complex is synthesized in cyclohexanole under hydrothermal conditions using cobalt chloride and N, N/,N// -Tris ( 2-pyrimidinyl) dimethylentriamine (PDMT) as ligand. The crystal structure of ligand and complex are solved using laboratory X-ray powder diffraction data and optimized molecular geometries of complex by B3LYP methods respectively. Crystallographic data of the ligand is shown crystal system and space group is monoclinic and P2/n respectively. The successful preparation of complex is confirmed by elemental analysis Mass, FT-IR, UV-Vis and TGA techniques. The formation of the complex is established by the observation of [C14H15N9Co3Cl6]+ fragment as a parent ion in the mass spectra, electronic absorption spectrum is shown Co (II) ions possessing tetrahedral symmetry and the TGA results approves the presence of ligand and after heating up to 400C°, Co2O3 is formed. Based on the theoretical method, three molecules of CoCl2 in three directions are closed to the ligand, the conformation of PDMT as ligand due to the coordination is changed. Optimized structure of the [Co3(PDMT)Cl6] complex is given in Fig. 1.

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