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. Issue 11 (15th October 2015)

• Record Type: Journal Article
• Authors: Şerb, Mihaela‐Diana; Merkens, Carina; Kalf, Irmgard; Englert, Ulli
• Is Part Of: Acta crystallographica. Volume 71:Issue 11(2015:Nov.)
• Page Start: 991
• Page End: 995
• Publication Date: 2015-10-15
• Subjects: halogen bond -- S...I contact -- cocrystal -- nickel complex -- crystal structure -- Hirshfeld surface analysis -- tetrafluorodiiodobenzene -- 4‐vinylpyridine; Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229615019002
• Languages: English
• ISSNs: 2053-2296

Abstract

Abstract : Hydrogen bonds are considered a powerful organizing force in designing supramolecular architectures because they are directional, selective and reversible at room temperature. trans ‐Dithiocyanatotetrakis(4‐vinylpyridine)nickel(II) is a popular host for the inclusion of small molecules and 2, 3, 5, 6‐tetrafluoro‐1, 4‐diiodobenzene (TFDIB) represents a strong halogen‐bond donor. These constituents cocrystallize in a 1:1 stoichiometry, [Ni(NCS)2 (C7 H7 N)4 ]·C6 F4 I2, in the tetragonal space group I 41 / a . Both residues occupy special positions, i.e. the pseudo‐octahedral Ni II complex is located on a twofold axis and the TFDIB molecule sits about a crystallographic centre of inversion. The components interact via a short S...I contact of 3.2891 (12) Å between the thiocyanate S atom of the host and the iodine substituent at the perhalogenated aromatic ring of the smaller guest molecule. This interaction meets the commonly accepted criteria for a halogen bond. Such halogen bonds to sulfur are significantly less common than to smaller electronegative atoms.