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.
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.
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按需卤素键：反式双(硫氰酸基-κN)四(4-乙烯基吡啶-κN)镍(II)和2,3,5,6-四氟-1,4-二碘苯共晶中的I...S接触。
DOI：
10.1107/s2053229615019002
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
U. Englert
中科院分区：
文献类型：
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作者：
Mihaela;C. Merkens;I. Kalf;U. Englert
氢键在超分子结构设计中被认为是一种强大的组织力，因为它们在室温下具有方向性、选择性和可逆性。反式-二硫氰基四（4-乙烯基吡啶）镍（II）是用于包含小分子的流行主体，并且2，3，5，6-四氟-1，4-二碘苯（TFDIB）代表强卤素键供体。这些组分以1：1的化学计量比共结晶，[Ni（NCS）2（C7 H7 N）4]·C6 F4 I2，在四元空间群I4 <$/a中。这两个残基占据特殊的位置，即假八面体镍（II）复合物位于一个双重轴和TFDIB分子坐在一个晶体中心的反转。这些组分通过主体的硫氰酸盐S原子与较小客体分子的全卤代芳环上的碘取代基之间3.2891（12）π的短S···I接触相互作用。 这种相互作用符合普遍接受的卤键标准。这种与硫的卤键比与较小的电负性原子的卤键明显更不常见。
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(C7H7N)4]·C6F4I2, in the tetragonal space group I4₁/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.