Shalini Rangarajan , Sonu Sheokand , Victoria L. Blair , Glen B. Deacon , Maravanji S. Balakrishna
{"title":"2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexa-kis-(nitrato-κ2 O,O')thorate(IV) 的合成、结构研究和 Hirshfeld 表面分析。","authors":"Shalini Rangarajan , Sonu Sheokand , Victoria L. Blair , Glen B. Deacon , Maravanji S. Balakrishna","doi":"10.1107/S2056989024006352","DOIUrl":null,"url":null,"abstract":"<div><p>The complex 2-[(4-phenyl-1<em>H</em>-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexakis(nitrato-<em>O</em>,<em>O</em>′)thorate was synthesized from layered solutions of Th(NO<sub>3</sub>)<sub>4</sub>·5H<sub>2</sub>O and 2-[(4-phenyl-1<em>H</em>-1,2,3-triazol-1-yl)methyl]pyridine (<em>L</em>).</p></div><div><p>Reaction of thorium(IV) nitrate with 2-[(4-phenyl-1<em>H</em>-1,2,3-triazol-1-yl)methyl]pyridine (<em>L</em>) yielded (<em>L</em>H)<sub>2</sub>[Th(NO<sub>3</sub>)<sub>6</sub>] or (C<sub>14</sub>H<sub>13</sub>N<sub>4</sub>)<sub>2</sub>[Th(NO<sub>3</sub>)<sub>6</sub>] (<strong>1</strong>), instead of the expected mixed-ligand complex [Th(NO<sub>3</sub>)<sub>4</sub><em>L</em><sub>2</sub>], which was detected in the mass spectrum of <strong>1</strong>. In the structure, the [Th(NO<sub>3</sub>)<sub>6</sub>]<sup>2−</sup> anions display an icosahedral coordination geometry and are connected by <em>L</em>H<sup>+</sup> cations through C—H⋯O hydrogen bonds. The <em>L</em>H<sup>+</sup> cations interact <em>via</em> N—H⋯N hydrogen bonds. Hirshfeld surface analysis indicates that the most important interactions are O⋯H/H⋯O hydrogen-bonding interactions, which represent a 55.2% contribution.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 820-825"},"PeriodicalIF":0.5000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299750/pdf/","citationCount":"0","resultStr":"{\"title\":\"Synthesis, structural studies and Hirshfeld surface analysis of 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexakis(nitrato-κ2O,O′)thorate(IV)\",\"authors\":\"Shalini Rangarajan , Sonu Sheokand , Victoria L. Blair , Glen B. Deacon , Maravanji S. Balakrishna\",\"doi\":\"10.1107/S2056989024006352\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The complex 2-[(4-phenyl-1<em>H</em>-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexakis(nitrato-<em>O</em>,<em>O</em>′)thorate was synthesized from layered solutions of Th(NO<sub>3</sub>)<sub>4</sub>·5H<sub>2</sub>O and 2-[(4-phenyl-1<em>H</em>-1,2,3-triazol-1-yl)methyl]pyridine (<em>L</em>).</p></div><div><p>Reaction of thorium(IV) nitrate with 2-[(4-phenyl-1<em>H</em>-1,2,3-triazol-1-yl)methyl]pyridine (<em>L</em>) yielded (<em>L</em>H)<sub>2</sub>[Th(NO<sub>3</sub>)<sub>6</sub>] or (C<sub>14</sub>H<sub>13</sub>N<sub>4</sub>)<sub>2</sub>[Th(NO<sub>3</sub>)<sub>6</sub>] (<strong>1</strong>), instead of the expected mixed-ligand complex [Th(NO<sub>3</sub>)<sub>4</sub><em>L</em><sub>2</sub>], which was detected in the mass spectrum of <strong>1</strong>. In the structure, the [Th(NO<sub>3</sub>)<sub>6</sub>]<sup>2−</sup> anions display an icosahedral coordination geometry and are connected by <em>L</em>H<sup>+</sup> cations through C—H⋯O hydrogen bonds. The <em>L</em>H<sup>+</sup> cations interact <em>via</em> N—H⋯N hydrogen bonds. Hirshfeld surface analysis indicates that the most important interactions are O⋯H/H⋯O hydrogen-bonding interactions, which represent a 55.2% contribution.</p></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"80 8\",\"pages\":\"Pages 820-825\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299750/pdf/\",\"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/S2056989024001646\",\"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/S2056989024001646","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Synthesis, structural studies and Hirshfeld surface analysis of 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexakis(nitrato-κ2O,O′)thorate(IV)
The complex 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexakis(nitrato-O,O′)thorate was synthesized from layered solutions of Th(NO3)4·5H2O and 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridine (L).
Reaction of thorium(IV) nitrate with 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridine (L) yielded (LH)2[Th(NO3)6] or (C14H13N4)2[Th(NO3)6] (1), instead of the expected mixed-ligand complex [Th(NO3)4L2], which was detected in the mass spectrum of 1. In the structure, the [Th(NO3)6]2− anions display an icosahedral coordination geometry and are connected by LH+ cations through C—H⋯O hydrogen bonds. The LH+ cations interact via N—H⋯N hydrogen bonds. Hirshfeld surface analysis indicates that the most important interactions are O⋯H/H⋯O hydrogen-bonding interactions, which represent a 55.2% contribution.
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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