Ruchika Ojha, Alan M Bond, Peter C Junk, Glen B Deacon
{"title":"邻立体异构体[Pt{(o-BrC6F4)N(CH2)2NEt2}Cl(py)]的正旋体和反旋体。","authors":"Ruchika Ojha, Alan M Bond, Peter C Junk, Glen B Deacon","doi":"10.1107/S2053229625006837","DOIUrl":null,"url":null,"abstract":"<p><p>The crystal structure of the ortho-isomer trans-[N-(2-bromo-3,4,5,6-tetrafluorophenyl)-N',N'-diethylethane-1,2-diaminato(1-)]chloridopyridineplatinum(II), [PtBr<sub>0.1</sub>(C<sub>12</sub>H<sub>14</sub>BrF<sub>4</sub>N<sub>2</sub>)Cl<sub>0.9</sub>(C<sub>5</sub>H<sub>5</sub>N)][PtBr<sub>0.4</sub>(C<sub>12</sub>H<sub>14</sub>BrF<sub>4</sub>N<sub>2</sub>)Cl<sub>0.6</sub>(C<sub>5</sub>H<sub>5</sub>N)] or [Pt{(o-BrC<sub>6</sub>F<sub>4</sub>)N(CH<sub>2</sub>)<sub>2</sub>NEt<sub>2</sub>}Cl(py)], 1o, revealed syn and anti rotamers in a 1:1 ratio in the solid state. 1o crystallizes in the centrosymmetric space group P1. The Pt-coordinated Cl ligand exhibits partial occupancy with Br, predominantly in the syn-rotamer. Notably, agostic interactions are observed between the Pt centre and a H atom of one of the ethyl groups. The ortho-isomer 1o was successfully isolated as a side product from the reaction of [Pt{H<sub>2</sub>N(CH<sub>2</sub>)<sub>2</sub>NEt<sub>2</sub>}Cl<sub>2</sub>], Tl<sub>2</sub>CO<sub>3</sub> and C<sub>6</sub>F<sub>5</sub>Br. While the para-isomer [Pt{(p-BrC<sub>6</sub>F<sub>4</sub>)N(CH<sub>2</sub>)<sub>2</sub>NEt<sub>2</sub>}Cl(py)], 1p, is the main product, the higher solubility of 1o facilitates its isolation.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":"81 Pt 9","pages":"513-518"},"PeriodicalIF":0.9000,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12406265/pdf/","citationCount":"0","resultStr":"{\"title\":\"Syn- and anti-rotamers of the ortho-stereoisomer [Pt{(o-BrC<sub>6</sub>F<sub>4</sub>)N(CH<sub>2</sub>)<sub>2</sub>NEt<sub>2</sub>}Cl(py)].\",\"authors\":\"Ruchika Ojha, Alan M Bond, Peter C Junk, Glen B Deacon\",\"doi\":\"10.1107/S2053229625006837\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The crystal structure of the ortho-isomer trans-[N-(2-bromo-3,4,5,6-tetrafluorophenyl)-N',N'-diethylethane-1,2-diaminato(1-)]chloridopyridineplatinum(II), [PtBr<sub>0.1</sub>(C<sub>12</sub>H<sub>14</sub>BrF<sub>4</sub>N<sub>2</sub>)Cl<sub>0.9</sub>(C<sub>5</sub>H<sub>5</sub>N)][PtBr<sub>0.4</sub>(C<sub>12</sub>H<sub>14</sub>BrF<sub>4</sub>N<sub>2</sub>)Cl<sub>0.6</sub>(C<sub>5</sub>H<sub>5</sub>N)] or [Pt{(o-BrC<sub>6</sub>F<sub>4</sub>)N(CH<sub>2</sub>)<sub>2</sub>NEt<sub>2</sub>}Cl(py)], 1o, revealed syn and anti rotamers in a 1:1 ratio in the solid state. 1o crystallizes in the centrosymmetric space group P1. The Pt-coordinated Cl ligand exhibits partial occupancy with Br, predominantly in the syn-rotamer. Notably, agostic interactions are observed between the Pt centre and a H atom of one of the ethyl groups. The ortho-isomer 1o was successfully isolated as a side product from the reaction of [Pt{H<sub>2</sub>N(CH<sub>2</sub>)<sub>2</sub>NEt<sub>2</sub>}Cl<sub>2</sub>], Tl<sub>2</sub>CO<sub>3</sub> and C<sub>6</sub>F<sub>5</sub>Br. While the para-isomer [Pt{(p-BrC<sub>6</sub>F<sub>4</sub>)N(CH<sub>2</sub>)<sub>2</sub>NEt<sub>2</sub>}Cl(py)], 1p, is the main product, the higher solubility of 1o facilitates its isolation.</p>\",\"PeriodicalId\":7115,\"journal\":{\"name\":\"Acta Crystallographica Section C Structural Chemistry\",\"volume\":\"81 Pt 9\",\"pages\":\"513-518\"},\"PeriodicalIF\":0.9000,\"publicationDate\":\"2025-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12406265/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section C Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1107/S2053229625006837\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/8/21 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section C Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1107/S2053229625006837","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/8/21 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Syn- and anti-rotamers of the ortho-stereoisomer [Pt{(o-BrC6F4)N(CH2)2NEt2}Cl(py)].
The crystal structure of the ortho-isomer trans-[N-(2-bromo-3,4,5,6-tetrafluorophenyl)-N',N'-diethylethane-1,2-diaminato(1-)]chloridopyridineplatinum(II), [PtBr0.1(C12H14BrF4N2)Cl0.9(C5H5N)][PtBr0.4(C12H14BrF4N2)Cl0.6(C5H5N)] or [Pt{(o-BrC6F4)N(CH2)2NEt2}Cl(py)], 1o, revealed syn and anti rotamers in a 1:1 ratio in the solid state. 1o crystallizes in the centrosymmetric space group P1. The Pt-coordinated Cl ligand exhibits partial occupancy with Br, predominantly in the syn-rotamer. Notably, agostic interactions are observed between the Pt centre and a H atom of one of the ethyl groups. The ortho-isomer 1o was successfully isolated as a side product from the reaction of [Pt{H2N(CH2)2NEt2}Cl2], Tl2CO3 and C6F5Br. While the para-isomer [Pt{(p-BrC6F4)N(CH2)2NEt2}Cl(py)], 1p, is the main product, the higher solubility of 1o facilitates its isolation.
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Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.
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