Halogen bonds on demand: I···S contacts in cocrystals of trans-bis(thiocyanato-κN)tetrakis(4-vinylpyridine-κN)nickel(II) and 2,3,5,6-tetrafluoro-1,4-diiodobenzene.

摘要: Hydrogen bonds are considered a powerful organizing force in designing supra­molecular architectures because they directional, selective and reversible at room temperature. trans-Di­thio­cyanato­tetra­kis­(4-vinyl­pyridine)­nickel(II) is popular host for the inclusion of small mol­ecules 2,3,5,6-tetra­fluoro-1,4-di­iodo­benzene (TFDIB) represents strong halogen-bond donor. These constituents cocrystallize 1:1 stoichiometry, [Ni(NCS)2(C7H7N)4]·C6F4I2, tetra­gonal space group I41/a. Both residues occupy special positions, i.e. pseudo-octa­hedral NiII complex located on twofold axis TFDIB mol­ecule sits about crystallographic centre inversion. The components inter­act via short S⋯I contact 3.2891 (12) A between thio­cyanate S atom iodine substituent perhalogenated aromatic ring smaller guest mol­ecule. This inter­action meets commonly accepted criteria halogen bond. Such to sulfur significantly less common than electronegative atoms.