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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of tetra­butyl­ammonium bromide–1,2-di­iodo-3,4,5,6-tetra­fluoro­benzene–di­chloro­methane (2/2/1)
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Crystal structure of tetra­butyl­ammonium bromide–1,2-di­iodo-3,4,5,6-tetra­fluoro­benzene–di­chloro­methane (2/2/1)

机译：四丁基溴化铵–1,2-二碘-3,4,5,6-四氟苯–二氯甲烷（2/2/1）的晶体结构

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The crystallization of a 1:1 molar solution of 1,2-di­iodo-3,4,5,6-tetra­fluoro­benzene (o-DITFB) and tetra­butyl­ammonium bromide (n-Bu4NBr) from di­chloro­methane yielded pure white crystals of a halogen-bonded compound, C16H36N+·Br−·C6F4I2·0.5CH2Cl2 or [(n-Bu4NBr)(o-DITFB)]·0.5CH2Cl2. The compound may be described as a quaternary system and may be classified as a salt–cocrystal solvate. The asymmetric unit contains one mol­ecule of solvent, two o-DITFB mol­ecules, two cations (n-Bu4N+) and two crystallographically distinct bromide ions [θI⋯Br-⋯I = 144.18 (1) and 135.35 (1)°]. The bromide ion is a bidentate halogen-bond acceptor which inter­acts with two covalently bonded iodines (i.e. halogen-bond donors), resulting in a one-dimensional polymeric zigzag chain network approximately along the a axis. The observed short contacts and angles are characteristic of the non-covalent inter­action [dC—I⋯Br = 3.1593 (4)–3.2590 (5) Å; θC—I⋯Br = 174.89 (7) and 178.16 (7)°]. It is noted that iodine acts as both a halogen-bond donor and a weak CH hydrogen-bond acceptor, while the bromide ions act as acceptors for weak CH hydrogen bonds and halogen bonds.
机译：1,2-二碘-3,4,5,6-四氟苯（o-DITFB）和四丁基溴化铵（n-Bu4NBr）1：1摩尔溶液的二氯甲烷结晶，得到卤素键合化合物的纯白色晶体，C16H36N +·Br-·C6F4I2·0.5CH2Cl2或[（n-Bu4NBr）（o-DITFB）]·0.5CH2Cl2。该化合物可被描述为四元体系，可归类为盐-共晶溶剂化物。不对称单元包含一个溶剂分子，两个o-DITFB分子，两个阳离子（n-Bu4N +）和两个晶体学上不同的溴离子[θI⋯Br-⋯I = 144.18（1）和135.35（1）°]。溴离子是双齿卤素键受体，其与两个共价键合的碘（即卤素键供体）相互作用，从而产生大致沿a轴的一维聚合物之字形链网络。观察到的短接触和角度是非共价相互作用的特征[dC-I⋯Br = 3.1593（4）–3.2590（5）Å; θC-I⋯Br ＝ 174.89（7）和178.16（7）°]。注意，碘既充当卤素键供体，又充当弱CH氢键受体，而溴离子充当弱CH氢键和卤素键的受体。

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