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链状聚[[[碘化亚铜(I)]-{μ-N-[(吡啶-2-基-κN)亚甲基]吡啶-3-胺-κ(2)N(3):N(1)}]乙腈半溶剂合物]

catena-Poly[[[iodidocopper(I)]-{μ-N-[(pyridin-2-yl-κN)methyl-idene]pyridin-3-amine-κ(2)N(3):N(1)}] acetonitrile hemisolvate].

作者信息

Mahmoudi Ali, Dehghanpour Saeed, Babakhodaverdi Mojtaba

机构信息

Department of Chemistry, Islamic Azad University, Karaj Branch, Karaj, Iran.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Oct 1;68(Pt 10):m1277-8. doi: 10.1107/S1600536812037270. Epub 2012 Sep 19.

DOI:10.1107/S1600536812037270
PMID:23125600
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3470156/
Abstract

In the asymmetric unit of the title polymeric complex, {[CuI(C(11)H(9)N(3))]·0.5CH(3)CN}(n), there are two Cu(I) atoms, two N-[(pyridin-2-yl-κN)methyl-idene]pyridin-3-amine (PyPy) ligands and two I atoms. Both Cu(I) atoms have a distorted tetra-hedral geometry, each being coordinated by one I atom, two N atoms of one PyPy ligand and one N atom from an adjacent PyPy ligand. In the crystal, infinite helical chains of Cu(2)(PyPy)(2) are formed propagating along the b axis. These chains are linked via weak C-H⋯I hydrogen bonds and π-π stacking inter-actions [shortest centroid-centroid distance = 3.2727 (14) Å]. During the refinement, electron-density peaks were located that were believed to be highly disordered solvent mol-ecules (possibly acetonitrile). The SQUEEZE option in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155] indicated there were solvent cavities with a total volume of 196 Å(3) containing approximately 60 electrons per unit cell, which equated to one mol-ecule of acetonitrile per asymmetric unit.

摘要

在标题聚合物配合物{[CuI(C₁₁H₉N₃)]·0.5CH₃CN}ₙ的不对称单元中,有两个Cu(I)原子、两个N-[(吡啶-2-基-κN)亚甲基]吡啶-3-胺(PyPy)配体和两个I原子。两个Cu(I)原子均具有扭曲的四面体几何构型,每个原子均由一个I原子、一个PyPy配体的两个N原子和相邻PyPy配体的一个N原子配位。在晶体中,[Cu₂(PyPy)₂]ₙ形成沿b轴延伸的无限螺旋链。这些链通过弱C-H⋯I氢键和π-π堆积相互作用相连[最短质心-质心距离 = 3.2727 (14) Å]。在精修过程中,发现了电子密度峰,据信这些峰是高度无序的溶剂分子(可能是乙腈)。PLATON [Spek (2009 ▶). Acta Cryst. D65, 148 - 155]中的SQUEEZE选项表明存在溶剂空穴,总体积为196 ų,每个晶胞约含60个电子,这相当于每个不对称单元有一个乙腈分子。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7ec2/3470156/1ae9de08d7a8/e-68-m1277-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7ec2/3470156/96386ff0dd0f/e-68-m1277-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7ec2/3470156/1ae9de08d7a8/e-68-m1277-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7ec2/3470156/96386ff0dd0f/e-68-m1277-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7ec2/3470156/1ae9de08d7a8/e-68-m1277-fig2.jpg

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