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双[苄基 2-(庚-4-亚基)肼-1-羧酸酯-κ ,]双(硫氰酸根合)-镍(II)的合成、晶体结构以及 Hirshfeld 分析和热分析

Synthesis, crystal structure and Hirshfeld and thermal analysis of bis[benzyl 2-(heptan-4-yl-idene)hydrazine-1-carboxyl-ate-κ ,]bis(thio-cyanato)-nickel(II).

作者信息

Nithya Palanivelu, Govindarajan Subbiah, Simpson Jim

机构信息

Department of Chemistry, Bharathiar University, Coimbatore - 641 046, Tamil Nadu, India.

Department of Chemistry, J. J. College of Arts and Science, Pudukkottai, - 622 422, Tamil Nada, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2020 Apr 7;76(Pt 5):637-641. doi: 10.1107/S2056989020004260. eCollection 2020 May 1.

Abstract

The title centrosymmetric Ni complex, [Ni(NCS)(CHNO)], crystallizes with one half mol-ecule in the asymmetric unit of the monoclinic unit cell. The complex adopts an octa-hedral coordination geometry with two mutually benzyl-2-(heptan-4-yl-idene)hydrazine-1-carboxyl-ate ligands in the equatorial plane with the axial positions occupied by N-bound thio-cyanato ligands. The overall conformation of the mol-ecule is also affected by two, inversion-related, intra-molecular C-H⋯O hydrogen bonds. The crystal structure features N-H⋯S, C-H⋯S and C-H⋯N hydrogen bonds together with C-H⋯π contacts that stack the complexes along the axis direction. The packing was further explored by Hirshfeld surface analysis. The thermal properties of the complex were also investigated by simultaneous TGA-DTA analyses.

摘要

标题为中心对称的镍配合物[Ni(NCS)(CHNO)],在单斜晶胞的不对称单元中以半个分子结晶。该配合物采用八面体配位几何结构,两个相互处于赤道平面的苄基-2-(庚-4-亚基)肼-1-羧酸酯配体,轴向位置由与氮相连的硫氰酸根配体占据。分子的整体构象还受到两个与反演相关的分子内C-H⋯O氢键的影响。晶体结构具有N-H⋯S、C-H⋯S和C-H⋯N氢键以及沿轴方向堆积配合物的C-H⋯π接触。通过Hirshfeld表面分析进一步研究了堆积情况。还通过同步热重分析-差示热分析研究了该配合物的热性质。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9c75/7199269/f9b4bd5e5c79/e-76-00637-fig1.jpg

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