{α,α-双-[(1-苄基-1H-1,2,3-三唑-4-基亚甲基)]-2,2-二甲基丙烷-1,3-二胺}双(硫氰酸根-κ)铁(II)的晶体结构
Crystal structure of { , -bis-[(1-benzyl-1-1,2,3-triazol-4-yl)methyl-idene]-2,2-di-methyl-propane-1,3-di-amine}bis-(thio-cyanato-κ)iron(II).
作者信息
Znovjyak Kateryna, Seredyuk Maksym, Malinkin Sergey O, Shova Sergiu, Soliev Lutfullo
机构信息
Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska Street 64, Kyiv, 01601, Ukraine.
Department of Inorganic Polymers, "Petru Poni" Institute of Macromolecular, Chemistry, Romanian Academy of Science, Aleea Grigore Ghica Voda 41-A, Iasi, 700487, Romania.
出版信息
Acta Crystallogr E Crystallogr Commun. 2020 Sep 22;76(Pt 10):1661-1664. doi: 10.1107/S2056989020012608. eCollection 2020 Oct 1.
The unit cell of the title compound, [Fe(NCS)(CHN)], consists of two charge-neutral complex mol-ecules related by an inversion centre. In the complex mol-ecule, the tetra-dentate ligand , -bis-[(1-benzyl-1-1,2,3-triazol-4-yl)methyl-ene]-2,2-di-methyl-propane-1,3-di-amine coordinates to the Fe ion through the N atoms of the 1,2,3-triazole moieties and aldimine groups. Two thio-cyanate anions, coordinating through their N atoms, complete the coordination sphere of the central ion. In the crystal, neighbouring mol-ecules are linked through weak C-H⋯π, C-H⋯S and C-H⋯N inter-actions into a two-dimensional network extending parallel to (011). The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H⋯H (35.2%), H⋯C/C⋯H (26.4%), H⋯S/S⋯H (19.3%) and H⋯N/N⋯H (13.9%).
标题化合物[Fe(NCS)(CHN)]的晶胞由两个通过对称中心相关的电荷中性络合分子组成。在络合分子中，四齿配体，-双-[(1-苄基-1-1,2,3-三唑-4-基)亚甲基]-2,2-二甲基丙烷-1,3-二胺通过1,2,3-三唑部分和醛亚胺基团的N原子与Fe离子配位。两个硫氰酸根阴离子通过它们的N原子配位，完成了中心离子的配位球。在晶体中，相邻分子通过弱的C-H⋯π、C-H⋯S和C-H⋯N相互作用连接成平行于(011)延伸的二维网络。使用Hirshfeld表面分析和二维指纹图谱对分子间接触进行了量化，结果表明接触对晶体堆积的相对贡献为H⋯H(35.2%)、H⋯C/C⋯H(26.4%)、H⋯S/S⋯H(19.3%)和H⋯N/N⋯H(13.9%)。
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