首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >Bis(NN-di­ethyl­dithio­carbamato-κ2SS′)(3-hy­droxy­pyridine-κN)zinc and bis­N-(2-hy­droxy­eth­yl)-N-methyldithio­carbamato-κ2SS′(3-hy­droxy­pyridine-κN)zinc: crystal structures and Hirshfeld surface analysis
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Bis(NN-di­ethyl­dithio­carbamato-κ2SS′)(3-hy­droxy­pyridine-κN)zinc and bis­N-(2-hy­droxy­eth­yl)-N-methyldithio­carbamato-κ2SS′(3-hy­droxy­pyridine-κN)zinc: crystal structures and Hirshfeld surface analysis

机译:双(NN-二乙基­二硫基氨基甲酸酯-κ2SS)(3-羟基­吡啶-κN)锌和双N N-(2-羟基­乙炔基)-N-甲基二硫­氨基甲酸酯-κ2SS(3-羟基吡啶-κN)锌:晶体结构和Hirshfeld表面分析

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摘要

The common feature of the mol­ecular structures of the title compounds, [Zn(C5H10NS2)2(C5H5NO)], (I), and [Zn(C4H8NOS2)2(C5H5NO)], (II), are NS4 donor sets derived from N-bound hy­droxy­pyridyl ligands and asymmetrically chelating di­thio­carbamate ligands. The resulting coordination geometries are highly distorted, being inter­mediate between square pyramidal and trigonal bipyramidal for both independent mol­ecules comprising the asymmetric unit of (I), and significantly closer towards square pyramidal in (II). The key feature of the mol­ecular packing in (I) is the formation of centrosymmetric, dimeric aggregates sustained by pairs of hy­droxy-O—H⋯S(di­thio­carbamate) hydrogen bonds. The aggregates are connected into a three-dimensional architecture by methyl­ene-C—H⋯O(hy­droxy) and methyl-C—H⋯π(chelate) inter­actions. With greater hydrogen-bonding potential, supra­molecular chains along the c axis are formed in the crystal of (II), sustained by hy­droxy-O—H⋯O(hy­droxy) hydrogen bonds, with ethyl­hydroxy and pyridyl­hydroxy groups as the donors, along with ethyl­hydroxy-O—H⋯S(di­thio­carbamate) hydrogen bonds. Chains are connected into layers in the ac plane by methyl­ene-C—H⋯π(chelate) inter­actions and these stack along the b axis, with no directional inter­actions between them. An analysis of the Hirshfeld surfaces clearly distinguished the independent mol­ecules of (I) and reveals the importance of the C—H⋯π(chelate) inter­actions in the packing of both (I) and (II).
机译:标题化合物[Zn(C5H10NS2)2(C5H5NO)],(I)和[Zn(C4H8NOS2)2(C5H5NO)],(II)的分子结构的共同特征是衍生自N的NS4供体集结合的羟基吡啶基配体和不对称螯合二硫代氨基甲酸酯配体。所得的配位几何形状高度失真,对于包含(I)非对称单元的两个独立分子,在方形锥体和三角形双锥体之间居于中间,而在(II)中则更接近方形锥体。 (I)中分子堆积的关键特征是由对羟基-O-H⋯S(二硫代氨基甲酸酯)氢键对维持的中心对称二聚体的形成。聚集体通过甲基-CCH(羟基)和甲基-Cmethylπ(螯合物)相互作用而连接成三维结构。具有更大的氢键电势,在(II)晶体中沿c轴形成超分子链,由羟基-OH-H⋯O(羟基)氢键维持,乙基羟基和吡啶基羟基为供体,以及乙基羟基-O-H⋯S(二硫代氨基甲酸酯)氢键。链通过亚甲基-C-H⋯π(螯合物)相互作用在ac平面中连接成层,并且这些链沿b轴堆叠,而在它们之间没有方向相互作用。对Hirshfeld表面的分析清楚地区分了(I)的独立分子,并揭示了C-H⋯π(螯合物)相互作用在(I)和(II)的堆积中的重要性。

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