Experimental and theoretical structural investigation of an ionic Nd coordination polymer.

IF 0.7 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-10-01 Epub Date: 2024-09-04 DOI:10.1107/S2053229624008428

Victoria F M Calisto, Heitor A De Abreu, Renata Diniz

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Abstract

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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离子型钕配位聚合物的实验和理论结构研究。

配位聚合物具有显著的可变性和结构稳定性，因此有关配位聚合物的研究一直非常活跃。有鉴于此，我们合成了一种离子型钕配位聚合物，它由阴离子一维聚合物与阳离子三维多孔聚合物聚[十二aaquabis(μ-吡啶-4-羧酰肼-κ2N：聚[十二aquabis(μ-吡啶-4-甲酰肼-κ2N:O)双(μ2-4-磺酸基苯甲酸-κ2O:O')双(μ3-4-磺酸基苯甲酸-κ3O:O':O'')钕(III)]卡替纳-聚[aquabis(μ-吡啶-4-甲酰肼-κ2N:O)双(μ2-4-磺酸基苯甲酸-κ2O:O')钕(III)]4.33-hydrate, {[Nd3(C7H4O5S)4(C6H7N3O)2(H2O)12][Nd(C7H4O5S)2(C6H7N3O)2(H2O)]·4.33H2O}n.使用的配体是 4-磺基苯甲酸酯（PSB）和吡啶-4-甲酰肼（俗称异烟肼（INH），一种抗生素药物）。该化合物在单斜空间群 C2/c 中结晶，Z = 4。固态计算表明，晶体结构主要靠氢键（即聚合物之间的 O-H...O 和 N-H...O 相互作用）以及有机侧链的范德华相互作用来稳定。这种网状结构为四边形，2 节 3,4 连接，可描述为 dmd（sqc 528）型。

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来源期刊

Acta Crystallographica Section C Structural Chemistry CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

1.60

自引率

12.50%

发文量

148

期刊介绍： 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.