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Halogen bonds on demand: I...S contacts in cocrystals of trans ‐bis(thiocyanato‐κ N )tetrakis(4‐vinylpyridine‐κ N )nickel(II) and 2,3,5,6‐tetrafluoro‐1,4‐diiodobenzene
Author(s) -
Şerb MihaelaDiana,
Merkens Carina,
Kalf Irmgard,
Englert Ulli
Publication year - 2015
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229615019002
Subject(s) - chemistry , thiocyanate , halogen bond , crystallography , substituent , nickel , halogen , molecule , hydrogen bond , supramolecular chemistry , octahedron , ring (chemistry) , stereochemistry , crystal structure , inorganic chemistry , organic chemistry , alkyl
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 (C 7 H 7 N) 4 ]·C 6 F 4 I 2 , in the tetragonal space group I 4 1 / 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.