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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >[N,N-Bis(2-hy­droxy­eth­yl)di­thio­carbamato-κ2S,S′]bis­(tri­phenyl­phosphane-κP)copper(I) chloro­form monosolvate: crystal structure, Hirshfeld surface analysis and solution NMR measurements
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[N,N-Bis(2-hy­droxy­eth­yl)di­thio­carbamato-κ2S,S′]bis­(tri­phenyl­phosphane-κP)copper(I) chloro­form monosolvate: crystal structure, Hirshfeld surface analysis and solution NMR measurements

机译:[N,N-双(2-羟乙基)二硫代氨基甲酸酯-κ2S,S']双(三苯基膦-κP)铜(I)氯仿单溶剂化物:晶体结构,Hirshfeld表面分析和溶液NMR测量

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摘要

The title compound, [Cu(C5H5NO2S2)(C18H15P)2]·CHCl3, features a tetra­hedrally coordinated CuI atom within a P2S2 donor set defined by two phosphane P atoms and by two S atoms derived from a symmetrically coordinating di­thio­carbamate ligand. Both intra- and inter­molecular hy­droxy-O—H⋯O(hydroxy) hydrogen bonding is observed: the former closes an eight-membered {⋯HOC2NC2O} ring, whereas the latter connects centrosymmetrically related mol­ecules into dimeric aggregates via eight-membered {⋯H—O⋯H—O}2 synthons. The complex mol­ecules are arranged to form channels along the c axis in which reside the chloro­form mol­ecules, being connected by Cl⋯π(arene) and short S⋯Cl [3.3488 (9) Å] inter­actions. The inter­molecular inter­actions have been investigated further by Hirshfeld surface analysis, which shows the conventional hydrogen bonding to be very localized with the main contributors to the surface, at nearly 60%, being H⋯H contacts. Solution NMR studies indicate that whilst the same basic mol­ecular structure is retained in solution, the tri­phenyl­phosphane ligands are highly labile, exchanging rapidly with free Ph3P at room temperature.
机译:标题化合物[Cu(C5H5NO2S2)(C18H15P)2]·CHCl3的特征在于,P2S2供体组中的四面体配位的CuI原子由两个膦P原子和两个对称配位的二硫代氨基甲酸酯配体衍生而来。观察到分子内和分子间的羟基-O⋯H(O)氢键:前者闭合八元{⋯HOC2NC2O}环,而后者通过八元{⋯H将中心对称相关分子连接成二聚体-O⋯H-O} 2个合成子。复杂分子排列成沿c轴形成通道,氯仿分子位于其中,并通过Clbyπ(arene)和短S⋯Cl [3.3488(9)]相互作用连接。分子间的相互作用已通过Hirshfeld表面分析进行了进一步研究,该分析表明常规氢键与H withH接触的主要贡献者非常接近表面,占60%。溶液NMR研究表明,尽管溶液中保留了相同的基本分子结构,但三苯基膦配体非常不稳定,在室温下可以与游离的Ph3P快速交换。

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