Crystal structure of catena-poly[[methanoldioxidouranium(VI)]-μ-2-[5-(2-oxidophen­yl)-1H-1,2,4-triazol-3-yl]acetato-κ2O:O′]

Oleksandr V. Vashchenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Alexandru-Constantin Stoica , Olga Yu. Vassilyeva , Rostyslav D. Lampeka
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Abstract

In [UO2L(CH3OH)]n, the acetate group of the 1,2,4-triazol-based ligand bridges two uranyl cations, forming a neutral zigzag chain. A solid-state LMCT transition at 463 nm is responsible for the light-red colour of the compound.

In the title complex, [U(C10H7N3O3)O2(CH3OH)]n, the UVI cation has a typical penta­gonal–bipyramidal environment with the equatorial plane defined by one N and two O atoms of one doubly deprotonated 2-[5-(2-hy­droxy­phen­yl)-1H-1,2,4-triazol-3-yl]acetic acid ligand, a carboxyl­ate O atom of the symmetry-related ligand and the O atom of the methanol mol­ecule [U—N/Oeq 2.256 (4)–2.504 (5) Å]. The axial positions are occupied by two oxide O atoms. The equatorial atoms are almost coplanar, with the largest deviation from the mean plane being 0.121 Å for one of the O atoms. The benzene and triazole rings of the tetra­dentate chelating–bridging ligand are twisted by approximately 21.6 (2)° with respect to each other. The carboxyl­ate group of the ligand bridges two uranyl cations, forming a neutral zigzag chain reinforced by a strong O—H⋯O hydrogen bond. In the crystal, adjacent chains are linked into two-dimensional sheets parallel to the ac plane by C/N—H⋯N/O hydrogen bonding and π–π inter­actions. Further weak C—H⋯O contacts consolidate the three-dimensional supra­molecular architecture. In the solid state, the compound shows a broad medium intensity LMCT transition centred around 463 nm, which is responsible for its red colour.

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catena-poly[[methanoldioxidouranium(VI)]-μ-2-[5-(2-oxidophenyl)-1H-1,2,4-triazol-3-yl]acetato-κ2 O:O′] 的晶体结构
在标题复合物[U(C10H7N3O3)O2(CH3OH)] n 中,UVI 阳离子具有典型的五角双锥环境,其赤道面由一个双去质子化 2-[5-(2-hydroxyphenyl)-1H-1、2,4-三唑-3-基]乙酸配体的一个 N 原子和两个 O 原子、对称性相关配体的一个羧基 O 原子以及甲醇分子的 O 原子所确定的赤道平面[U-N/Oeq 2.256 (4)-2.504 (5) Å].轴向位置被两个氧化物 O 原子占据。赤道原子几乎共面,其中一个 O 原子与平均平面的最大偏差为 0.121 Å。四价螯合桥接配体的苯环和三唑环相互扭曲约 21.6 (2)°。配体的羧基桥接两个铀酰阳离子,形成一个中性的人字链,并通过一个强大的 O-H...O 氢键得到加强。在晶体中,相邻的链通过 C/N-H...N/O 氢键和 π-π 相互作用连接成平行于 ac 平面的二维薄片。进一步的弱 C-H...O 接触巩固了三维超分子结构。在固态下,该化合物显示出以 463 纳米为中心的宽中等强度 LMCT 转变,这也是其呈现红色的原因。
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来源期刊
CiteScore
1.90
自引率
0.00%
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351
审稿时长
3 weeks
期刊介绍: Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.
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