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One-pot mechanochemical synthesis of a metal- based halogen-bonded cocrystal with the CoCl2L2 building block

Synthesis of metal-based halogen-bonded cocrystals by design remains a poorly developed area of crystal engineering, and is targeted by a number of groups [1]. Following our previous study where we described halogen bonding proclivity of the chlorine atom coordinated to the Co(II) centre [2], herein we describe the use of mechanochemistry, an increasingly popular methodology in rapid and solvent-free synthesis of molecules and materials, for synthesis of a complex metal-organic material by one-pot assembly of metal-ligand bonds and cocrystallisation by halogen bonding [3]. We obtained our metal-organic cocrystal by grinding a mixture of 2- benzoylpyridine (bzpy), CuCl2(H2O)2 and 1, 3, 5- triiodotrifluorobenzene (135tfib)(Figure 1). To facilitate characterization of the new cocrystal by single-crystal X-ray diffraction, mechanochemical experiments were accompanied by crystallization. Single crystals were grown using the liquid-liquid diffusion method due to very low solubility of the Cu(II) complex. In the crystal structure of the obtained material each CuCl2(bzpy)2 unit is connected with 135tfib via I···Cl halogen bonds (d(I2∙∙∙Cl1) = 3.210 Å, (C– I∙∙∙Cl) = 173.4°) leading to the formation of supramolecular chains. The chains are connected into a 3-D network by means of C-H···Cl and C ̶ H···O contacts. Molecular structure of the CuCl2(bzpy)2 unit is in good agreement with that of the reported trans- isomer of the pure complex [4]. The Cu(II) atom is coordinated by two N and two O atoms from two bzpy molecule and two Cl atoms, forming a structure with octahedral geometry.

one-pot mechanochemical synthesis, halogen-bonded cocrystals, metal-organic acceptor

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