George V. Fedorenko , Oleksandr I. Zbruyev , Anna V. Pavlishchuk , Lyudmila P. Oleksenko , Sergiu G. Shova , Valentyn A. Chebanov , Vitaly V. Pavlishchuk , J. Ellena (Editor)
{"title":"与葫芦[6]脲的单核 PrIII 复合物的晶体结构。","authors":"George V. Fedorenko , Oleksandr I. Zbruyev , Anna V. Pavlishchuk , Lyudmila P. Oleksenko , Sergiu G. Shova , Valentyn A. Chebanov , Vitaly V. Pavlishchuk , J. Ellena (Editor)","doi":"10.1107/S2056989024005760","DOIUrl":null,"url":null,"abstract":"<div><p>A reaction between cucurbit[6]uril (<strong>CB6</strong>) with an excess of Pr(NO<sub>3</sub>)<sub>3</sub>·6H<sub>2</sub>O lead to the isolation of new mononuclear complex [Pr(CB6)(NO<sub>3</sub>)(H<sub>2</sub>O)<sub>5</sub>](NO<sub>3</sub>)<sub>2</sub>·9.56H<sub>2</sub>O (<strong>1</strong>), which crystallizes in the <em>P</em>2<sub>1</sub>/<em>n</em> space group. The asymmetric unit of <strong>1</strong> contains two crystallographically independent [Pr(CB6)(NO<sub>3</sub>)(H<sub>2</sub>O)<sub>5</sub>]<sup>2+</sup> complex cations, four nitrate counter-anions for charge balance and 19.12 interstitial water molecules. The coordination environments of the Pr<sup>III</sup> ions in <strong>1</strong> are formed by two carbonyl O atoms from bidentate cucurbit[6]uril units, two oxygen atoms from the bidentate nitrate anion and five water molecules.</p></div><div><p>A new mononuclear complex, pentaaqua(cucurbit[6]uril-κ<sup>2</sup><em>O</em>,<em>O</em>′)(nitrato-κ<sup>2</sup><em>O</em>,<em>O</em>′)praseodymium(III) dinitrate 9.56-hydrate, [Pr(NO<sub>3</sub>)(CB6)(H<sub>2</sub>O)<sub>5</sub>](NO<sub>3</sub>)<sub>2</sub>·9.56H<sub>2</sub>O (<strong>1</strong>), was obtained as outcome of the hydrothermal reaction between the macrocyclic ligand cucurbit[6]uril (<strong>CB6</strong>, C<sub>36</sub>H<sub>36</sub>N<sub>24</sub>O<sub>12</sub>) with a tenfold excess of Pr(NO<sub>3</sub>)<sub>3</sub>·6H<sub>2</sub>O. Complex <strong>1</strong> crystallizes in the <em>P</em>2<sub>1</sub>/<em>n</em> space group with two crystallographically independent but chemically identical [Pr(CB6)(NO<sub>3</sub>)(H<sub>2</sub>O)<sub>5</sub>]<sup>2+</sup> complex cations, four nitrate counter-anions and 19.12 interstitial water molecules per asymmetric unit. The nonacoordinated Pr<sup>III</sup> in <strong>1</strong> are located in the PrO<sub>9</sub> coordination environment formed by two carbonyl O atoms from bidentate cucurbit[6]uril units, two oxygen atoms from the bidentate nitrate anion and five water molecules. Considering the differences in Pr—O bond distances and O—Pr—O angles in the coordination spheres, the coordination polyhedrons of the two Pr<sup>III</sup> atoms can be described as distorted spherical capped square antiprismatic and muffin polyhedral.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 7","pages":"Pages 789-794"},"PeriodicalIF":0.5000,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223695/pdf/","citationCount":"0","resultStr":"{\"title\":\"The crystal structure of a mononuclear PrIII complex with cucurbit[6]uril\",\"authors\":\"George V. Fedorenko , Oleksandr I. Zbruyev , Anna V. Pavlishchuk , Lyudmila P. Oleksenko , Sergiu G. Shova , Valentyn A. Chebanov , Vitaly V. Pavlishchuk , J. Ellena (Editor)\",\"doi\":\"10.1107/S2056989024005760\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A reaction between cucurbit[6]uril (<strong>CB6</strong>) with an excess of Pr(NO<sub>3</sub>)<sub>3</sub>·6H<sub>2</sub>O lead to the isolation of new mononuclear complex [Pr(CB6)(NO<sub>3</sub>)(H<sub>2</sub>O)<sub>5</sub>](NO<sub>3</sub>)<sub>2</sub>·9.56H<sub>2</sub>O (<strong>1</strong>), which crystallizes in the <em>P</em>2<sub>1</sub>/<em>n</em> space group. The asymmetric unit of <strong>1</strong> contains two crystallographically independent [Pr(CB6)(NO<sub>3</sub>)(H<sub>2</sub>O)<sub>5</sub>]<sup>2+</sup> complex cations, four nitrate counter-anions for charge balance and 19.12 interstitial water molecules. The coordination environments of the Pr<sup>III</sup> ions in <strong>1</strong> are formed by two carbonyl O atoms from bidentate cucurbit[6]uril units, two oxygen atoms from the bidentate nitrate anion and five water molecules.</p></div><div><p>A new mononuclear complex, pentaaqua(cucurbit[6]uril-κ<sup>2</sup><em>O</em>,<em>O</em>′)(nitrato-κ<sup>2</sup><em>O</em>,<em>O</em>′)praseodymium(III) dinitrate 9.56-hydrate, [Pr(NO<sub>3</sub>)(CB6)(H<sub>2</sub>O)<sub>5</sub>](NO<sub>3</sub>)<sub>2</sub>·9.56H<sub>2</sub>O (<strong>1</strong>), was obtained as outcome of the hydrothermal reaction between the macrocyclic ligand cucurbit[6]uril (<strong>CB6</strong>, C<sub>36</sub>H<sub>36</sub>N<sub>24</sub>O<sub>12</sub>) with a tenfold excess of Pr(NO<sub>3</sub>)<sub>3</sub>·6H<sub>2</sub>O. Complex <strong>1</strong> crystallizes in the <em>P</em>2<sub>1</sub>/<em>n</em> space group with two crystallographically independent but chemically identical [Pr(CB6)(NO<sub>3</sub>)(H<sub>2</sub>O)<sub>5</sub>]<sup>2+</sup> complex cations, four nitrate counter-anions and 19.12 interstitial water molecules per asymmetric unit. The nonacoordinated Pr<sup>III</sup> in <strong>1</strong> are located in the PrO<sub>9</sub> coordination environment formed by two carbonyl O atoms from bidentate cucurbit[6]uril units, two oxygen atoms from the bidentate nitrate anion and five water molecules. Considering the differences in Pr—O bond distances and O—Pr—O angles in the coordination spheres, the coordination polyhedrons of the two Pr<sup>III</sup> atoms can be described as distorted spherical capped square antiprismatic and muffin polyhedral.</p></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"80 7\",\"pages\":\"Pages 789-794\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223695/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/S205698902400135X\",\"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/S205698902400135X","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
The crystal structure of a mononuclear PrIII complex with cucurbit[6]uril
A reaction between cucurbit[6]uril (CB6) with an excess of Pr(NO3)3·6H2O lead to the isolation of new mononuclear complex [Pr(CB6)(NO3)(H2O)5](NO3)2·9.56H2O (1), which crystallizes in the P21/n space group. The asymmetric unit of 1 contains two crystallographically independent [Pr(CB6)(NO3)(H2O)5]2+ complex cations, four nitrate counter-anions for charge balance and 19.12 interstitial water molecules. The coordination environments of the PrIII ions in 1 are formed by two carbonyl O atoms from bidentate cucurbit[6]uril units, two oxygen atoms from the bidentate nitrate anion and five water molecules.
A new mononuclear complex, pentaaqua(cucurbit[6]uril-κ2O,O′)(nitrato-κ2O,O′)praseodymium(III) dinitrate 9.56-hydrate, [Pr(NO3)(CB6)(H2O)5](NO3)2·9.56H2O (1), was obtained as outcome of the hydrothermal reaction between the macrocyclic ligand cucurbit[6]uril (CB6, C36H36N24O12) with a tenfold excess of Pr(NO3)3·6H2O. Complex 1 crystallizes in the P21/n space group with two crystallographically independent but chemically identical [Pr(CB6)(NO3)(H2O)5]2+ complex cations, four nitrate counter-anions and 19.12 interstitial water molecules per asymmetric unit. The nonacoordinated PrIII in 1 are located in the PrO9 coordination environment formed by two carbonyl O atoms from bidentate cucurbit[6]uril units, two oxygen atoms from the bidentate nitrate anion and five water molecules. Considering the differences in Pr—O bond distances and O—Pr—O angles in the coordination spheres, the coordination polyhedrons of the two PrIII atoms can be described as distorted spherical capped square antiprismatic and muffin polyhedral.
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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