Victoria F M Calisto, Heitor A De Abreu, Renata Diniz
{"title":"离子型钕配位聚合物的实验和理论结构研究。","authors":"Victoria F M Calisto, Heitor A De Abreu, Renata Diniz","doi":"10.1107/S2053229624008428","DOIUrl":null,"url":null,"abstract":"<p><p>Research concerning coordination polymers has been intense due to their significant variability and structural stability. With this in mind, an ionic neodymium coordination polymer was synthesized, composed of an anionic one-dimensional polymer interconnected to a cationic three-dimensional porous <!?tlsb=-0.02pt>polymer, poly[dodecaaquabis(μ-pyridine-4-carbohydrazide-κ<sup>2</sup>N:O)bis(μ<sub>2</sub>-4-sulfobenzoato-κ<sup>2</sup>O:O')bis(μ<sub>3</sub>-4-sulfobenzoato-κ<sup>3</sup>O:O':O'')trineodymium(III)] catena-poly[aquabis(μ-pyridine-4-carbohydrazide-κ<sup>2</sup>N:O)bis(μ<sub>2</sub>-4-sulfobenzoato-κ<sup>2</sup>O:O')neodymium(III)] 4.33-hydrate, {[Nd<sub>3</sub>(C<sub>7</sub>H<sub>4</sub>O<sub>5</sub>S)<sub>4</sub>(C<sub>6</sub>H<sub>7</sub>N<sub>3</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>12</sub>][Nd(C<sub>7</sub>H<sub>4</sub>O<sub>5</sub>S)<sub>2</sub>(C<sub>6</sub>H<sub>7</sub>N<sub>3</sub>O)<sub>2</sub>(H<sub>2</sub>O)]·4.33H<sub>2</sub>O}<sub>n</sub>. The ligands used were 4-sulfobenzoate (PSB) and pyridine-4-carbohydrazide, popularly known as isoniazid (INH), an antibiotic drug. The compound crystallizes in the monoclinic space group C2/c, with Z = 4. Solid-state calculations suggest that the crystal structure is mainly stabilized by hydrogen bonds, i.e. O-H...O and N-H...O interactions among the polymers, and by van der Waals interactions involving the organic side chains. This net is tetragonal, 2-nodal 3,4-connected, and can be described as the dmd (sqc 528) type.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.7000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Experimental and theoretical structural investigation of an ionic Nd coordination polymer.\",\"authors\":\"Victoria F M Calisto, Heitor A De Abreu, Renata Diniz\",\"doi\":\"10.1107/S2053229624008428\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Research concerning coordination polymers has been intense due to their significant variability and structural stability. With this in mind, an ionic neodymium coordination polymer was synthesized, composed of an anionic one-dimensional polymer interconnected to a cationic three-dimensional porous <!?tlsb=-0.02pt>polymer, poly[dodecaaquabis(μ-pyridine-4-carbohydrazide-κ<sup>2</sup>N:O)bis(μ<sub>2</sub>-4-sulfobenzoato-κ<sup>2</sup>O:O')bis(μ<sub>3</sub>-4-sulfobenzoato-κ<sup>3</sup>O:O':O'')trineodymium(III)] catena-poly[aquabis(μ-pyridine-4-carbohydrazide-κ<sup>2</sup>N:O)bis(μ<sub>2</sub>-4-sulfobenzoato-κ<sup>2</sup>O:O')neodymium(III)] 4.33-hydrate, {[Nd<sub>3</sub>(C<sub>7</sub>H<sub>4</sub>O<sub>5</sub>S)<sub>4</sub>(C<sub>6</sub>H<sub>7</sub>N<sub>3</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>12</sub>][Nd(C<sub>7</sub>H<sub>4</sub>O<sub>5</sub>S)<sub>2</sub>(C<sub>6</sub>H<sub>7</sub>N<sub>3</sub>O)<sub>2</sub>(H<sub>2</sub>O)]·4.33H<sub>2</sub>O}<sub>n</sub>. The ligands used were 4-sulfobenzoate (PSB) and pyridine-4-carbohydrazide, popularly known as isoniazid (INH), an antibiotic drug. The compound crystallizes in the monoclinic space group C2/c, with Z = 4. Solid-state calculations suggest that the crystal structure is mainly stabilized by hydrogen bonds, i.e. O-H...O and N-H...O interactions among the polymers, and by van der Waals interactions involving the organic side chains. This net is tetragonal, 2-nodal 3,4-connected, and can be described as the dmd (sqc 528) type.</p>\",\"PeriodicalId\":7115,\"journal\":{\"name\":\"Acta Crystallographica Section C Structural Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.7000,\"publicationDate\":\"2024-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section C Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1107/S2053229624008428\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/9/4 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/S2053229624008428","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/9/4 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Experimental and theoretical structural investigation of an ionic Nd coordination polymer.
Research concerning coordination polymers has been intense due to their significant variability and structural stability. With this in mind, an ionic neodymium coordination polymer was synthesized, composed of an anionic one-dimensional polymer interconnected to a cationic three-dimensional porous polymer, poly[dodecaaquabis(μ-pyridine-4-carbohydrazide-κ2N:O)bis(μ2-4-sulfobenzoato-κ2O:O')bis(μ3-4-sulfobenzoato-κ3O:O':O'')trineodymium(III)] catena-poly[aquabis(μ-pyridine-4-carbohydrazide-κ2N:O)bis(μ2-4-sulfobenzoato-κ2O:O')neodymium(III)] 4.33-hydrate, {[Nd3(C7H4O5S)4(C6H7N3O)2(H2O)12][Nd(C7H4O5S)2(C6H7N3O)2(H2O)]·4.33H2O}n. The ligands used were 4-sulfobenzoate (PSB) and pyridine-4-carbohydrazide, popularly known as isoniazid (INH), an antibiotic drug. The compound crystallizes in the monoclinic space group C2/c, with Z = 4. Solid-state calculations suggest that the crystal structure is mainly stabilized by hydrogen bonds, i.e. O-H...O and N-H...O interactions among the polymers, and by van der Waals interactions involving the organic side chains. This net is tetragonal, 2-nodal 3,4-connected, and can be described as the dmd (sqc 528) type.
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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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