Oleksandr V. Vashchenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Alexandru-Constantin Stoica , Olga Yu. Vassilyeva , Rostyslav D. Lampeka
{"title":"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","authors":"Oleksandr V. Vashchenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Alexandru-Constantin Stoica , Olga Yu. Vassilyeva , Rostyslav D. Lampeka","doi":"10.1107/S2056989024006637","DOIUrl":null,"url":null,"abstract":"<div><p>In [UO<sub>2</sub><em>L</em>(CH<sub>3</sub>OH)]<sub>n</sub>, 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.</p></div><div><p>In the title complex, [U(C<sub>10</sub>H<sub>7</sub>N<sub>3</sub>O<sub>3</sub>)O<sub>2</sub>(CH<sub>3</sub>OH)]<sub>n</sub>, the U<sup>VI</sup> 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)-1<em>H</em>-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/O<sub>eq</sub> 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 <em>ac</em> 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.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 852-856"},"PeriodicalIF":0.5000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystal structure of catena-poly[[methanoldioxidouranium(VI)]-μ-2-[5-(2-oxidophenyl)-1H-1,2,4-triazol-3-yl]acetato-κ2O:O′]\",\"authors\":\"Oleksandr V. Vashchenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Alexandru-Constantin Stoica , Olga Yu. Vassilyeva , Rostyslav D. Lampeka\",\"doi\":\"10.1107/S2056989024006637\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In [UO<sub>2</sub><em>L</em>(CH<sub>3</sub>OH)]<sub>n</sub>, 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.</p></div><div><p>In the title complex, [U(C<sub>10</sub>H<sub>7</sub>N<sub>3</sub>O<sub>3</sub>)O<sub>2</sub>(CH<sub>3</sub>OH)]<sub>n</sub>, the U<sup>VI</sup> 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)-1<em>H</em>-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/O<sub>eq</sub> 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 <em>ac</em> 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.</p></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"80 8\",\"pages\":\"Pages 852-856\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989024001634\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989024001634","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 0
摘要
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。
Crystal structure of catena-poly[[methanoldioxidouranium(VI)]-μ-2-[5-(2-oxidophenyl)-1H-1,2,4-triazol-3-yl]acetato-κ2O:O′]
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.
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.