Crystal structure and Hirshfeld surface analysis of {2-[bis(pyridin-2-ylmethyl)amino]ethane-1-thiolato}chloridocadmium(II)

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI:10.1107/S2056989024009198

Todd M. Reynolds , Steven M. Berry , Deborah C. Bebout

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引用次数: 0

Abstract

A mononuclear cadmium(II) complex [CdLCl], where HL = 2-[bis(pyridin-2-ylmethyl)amino]ethane-1-thiol, was synthesized and characterized by single-crystal X-ray diffraction and Hirshfeld analysis.

The title compound, [Cd(C₁₄H₁₆N₃S)Cl] or [CdLCl] (1), where LH = 2-[bis(pyridin-2-ylmethyl)amino]ethane-1-thiol, was prepared and structurally characterized. The Cd²⁺ complex crystallizes in P2₁/c with a distorted trigonal–bipyramidal metal coordination geometry. Supramolecular interactions in 1 include parallel offset face-to-face interactions between inversion-related pyridyl rings and potential hydrogen bonds with chlorine or sulfur as the acceptor. Additional cooperative pyridyl–pyridyl interactions with roughly 45° tilt angles and centroid–centroid distances of less than 5.5 Å likely also contribute to the overall solid-state stability. Hirshfeld surface analysis indicates that H⋯H (51.2%), Cl⋯H/H⋯Cl (13.9%), C⋯H/H⋯C (12.3%) and S⋯H/H⋯S (11.8%) interactions are dominant in the solid state.

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{2-[双-(吡啶-2-基甲基)氨基]-乙烷-1-硫醇-ato}-氯代镉(II)的晶体结构和希尔施菲尔德表面分析。

制备了标题化合物[Cd(C14H16N3S)Cl]或[CdLCl]（1），其中 LH = 2-[双-(吡啶-2-基甲基)氨基]-乙烷-1-硫醇，并对其进行了结构表征。Cd2+ 复合物以 P21/c 结晶，具有扭曲的三叉双锥金属配位几何形状。1 中的超分子相互作用包括反转相关吡啶环之间的平行偏移面对面相互作用，以及以氯或硫作为受体的潜在氢键。此外，倾斜角约为 45°、中心-中心距离小于 5.5 Å 的其他合作性吡啶-吡啶相互作用也可能有助于提高整体固态稳定性。Hirshfeld 表面分析表明，H⋯H（51.2%）、Cl⋯H/H⋯Cl（13.9%）、C⋯H/H⋯C（12.3%）和 S⋯H/H⋯S （11.8%）相互作用在固态中占主导地位。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.

Crystal structure and Hirshfeld surface analysis of {2-[bis­(pyridin-2-ylmeth­yl)amino]­ethane-1-thiol­ato}­chlorido­cadmium(II)

Abstract

Crystal structure and Hirshfeld surface analysis of {2-[bis(pyridin-2-ylmethyl)amino]ethane-1-thiolato}chloridocadmium(II)