Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan , W. T. A. Harrison (Editor)
{"title":"(4-丁基-1-乙基-1,2,4-三唑-5-亚基)[(1,2,5,6-η)-环辛烷-1,5-二烯](三苯基膦)四氟硼酸铱(I)","authors":"Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan , W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624005017","DOIUrl":null,"url":null,"abstract":"<div><p>The title triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions.</p></div><div><p>The title compound, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group <em>Pc</em>. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η<sup>2</sup> + η<sup>2</sup>) cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene and a triphenylphosphane ligand with the NHC carbon atom and P atom being <em>cis</em>. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (277KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"(4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate\",\"authors\":\"Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan , W. T. A. Harrison (Editor)\",\"doi\":\"10.1107/S2414314624005017\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The title triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions.</p></div><div><p>The title compound, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group <em>Pc</em>. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η<sup>2</sup> + η<sup>2</sup>) cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene and a triphenylphosphane ligand with the NHC carbon atom and P atom being <em>cis</em>. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (277KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>\",\"PeriodicalId\":94324,\"journal\":{\"name\":\"IUCrData\",\"volume\":\"9 6\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"IUCrData\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2414314624000592\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"IUCrData","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2414314624000592","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
标题化合物[Ir(C8H12)(C8H15N3)(C18H15P)]BF4 是一种新的三唑基 N-杂环碳化铱(I)阳离子配合物，带有一个四氟硼酸盐反离子，在空间群 Pc 的不对称单元中结晶出两个阳离子和两个阴离子。阳离子的铱中心具有扭曲的方形平面构象，由双齿（η2 + η2）环辛-1,5-二烯（COD）配体、N-杂环碳烯和三苯基膦配体形成，其中 NHC 碳原子和 P 原子为顺式。在扩展结构中，连接阳离子和阴离子的是非经典的 C-H...F 氢键，其中一个氢键非常短（H...F = 2.21 Å）。其中一个 COD 配体的碳原子以 0.62:0.38 的比例在相邻位点上无序排列。
The title triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions.
The title compound, [Ir(C8H12)(C8H15N3)(C18H15P)]BF4, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group Pc. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η2 + η2) cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene and a triphenylphosphane ligand with the NHC carbon atom and P atom being cis. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.
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