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二-μ-水-双-[二水双-(硫氰酸根-κN)铁(II)]-1,4-双-(4H-1,2,4-三唑-4-基)苯的三斜晶型(1/3)

The triclinic form of di-μ-aqua-bis-[diaqua-bis-(thio-cyanato-κN)iron(II)]-1,4-bis-(4H-1,2,4-triazol-4-yl)benzene (1/3).

作者信息

Yang Pan, Ding Bin, Du Gui-Xiang

机构信息

Tianjin Key Laboratory of Structure and Performance for Functional Molecule, Tianjin Normal University, Tianjin 300071, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):m1038-9. doi: 10.1107/S1600536812026141. Epub 2012 Jul 10.

Abstract

In the title compound, [Fe(2)(NCS)(4)(H(2)O)(6)]·3C(10)H(8)N(6), the centrosymmetric dinuclear complex contains two Fe(II) ions bridged by two aqua ligand O atoms, forming a four-membered ring. The slightly distorted octa-hedral coordination environment of the two Fe(II) ions is completed by two monodentate aqua ligands and two thio-cyanate ligands. One of the 1,4-bis-(4H-1,2,4-triazol-4-yl)benzene mol-ecules lies across an inversion center. In the crystal, O-H⋯N hydrogen bonds connect the components, forming a two-dimensional network parallel to (011). In addition, π-π stacking inter-actions involving the benzene and triazole rings, with centroid-centroid distances in the range 3.502 (5)-3.787 (6) Å, connect the two-dimensional hydrogen-bonded network into a three-dimensional network.

摘要

在标题化合物[Fe₂(NCS)₄(H₂O)₆]·3C₁₀H₈N₆中,中心对称的双核配合物包含两个由两个水配体的O原子桥连的Fe(II)离子,形成一个四元环。两个Fe(II)离子略微扭曲的八面体配位环境由两个单齿水配体和两个硫氰酸根配体完成。1,4-双(4H-1,2,4-三唑-4-基)苯分子之一位于一个反演中心上。在晶体中,O—H⋯N氢键连接各组分,形成平行于(011)的二维网络。此外,涉及苯环和三唑环的π-π堆积相互作用(质心间距在3.502 (5) - 3.787 (6) Å范围内)将二维氢键网络连接成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d1ca/3414109/c55d57099678/e-68-m1038-fig1.jpg

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