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四水合三[水合-2,2'-(丙烷-1,3-二基)双(5-羧基-1H-咪唑-4-羧基根-κ(2)N(3),O(4))]钙(II)

Triaqua[2,2'-(propane-1,3-diyl)bis(5-carboxy-1H-imidazole-4-carboxylato-κ(2)N(3),O(4))]calcium(II) tetrahydrate.

作者信息

Du Ling-Zhi, Li Xia

机构信息

Department of Chemistry and Chemical Engineering, Henan University of Urban Construction, Pingdingshan, Henan, 467044, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Sep 1;68(Pt 9):m1199-200. doi: 10.1107/S1600536812035544. Epub 2012 Aug 23.

DOI:10.1107/S1600536812035544
PMID:22969488
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3435615/
Abstract

In the title compound, [Ca(C(13)H(10)N(4)O(8))(H(2)O)(3)]·4H(2)O, the Ca(II) ion is hepta-coordinated by two N atoms and two O atoms from a tetra-dentate 1,3-bis-(1H-imidazole-4,5-dicarb-oxy-l-ate) propane dianion and three water O atoms, giving a distorted penta-gonal-bipyramidal coordination environment. The Ca-O bond lengths are in the range 2.354 (3)-2.453 (2) Å, while the Ca-N bond lengths are in the range 2.523 (2)-2.548 (2) Å. An intra-molecular O-H⋯O hydrogen bond between the carb-oxy and carboxyl-ate groups stabilizes the mol-ecular configuration. A three-dimensional network of N-H⋯O and O-H⋯O hydrogen bonds help to stabilize the crystal packing.

摘要

在标题化合物[Ca(C₁₃H₁₀N₄O₈)(H₂O)₃]·4H₂O中，Ca(II)离子由一个四齿的1,3-双-(1H-咪唑-4,5-二羧酸根)丙烷二价阴离子的两个N原子和两个O原子以及三个水分子的O原子七配位，形成一个扭曲的五角双锥配位环境。Ca-O键长在2.354(3)-2.453(2) Å范围内，而Ca-N键长在2.523(2)-2.548(2) Å范围内。羧酸基团和羧酸盐基团之间的分子内O-H⋯O氢键稳定了分子构型。N-H⋯O和O-H⋯O氢键的三维网络有助于稳定晶体堆积。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a0e/3435615/28ac0e8ac91a/e-68-m1199-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a0e/3435615/28ac0e8ac91a/e-68-m1199-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a0e/3435615/28ac0e8ac91a/e-68-m1199-fig1.jpg

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本文引用的文献

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Four novel frameworks built by imidazole-based dicarboxylate ligands: hydro(solvo)thermal synthesis, crystal structures, and properties.四种新型咪唑基二羧酸配体构筑的框架材料：水（溶剂）热合成、晶体结构和性能。
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