{"title":"二水-双-(烟酰胺-κO)双-(硝基-κ 2o,O')钙的合成与结构","authors":"Zulfiya Djumanazarova , Shakhnoza Kadirova , Nuritdin Kattaev , Bakhtiyar Ibragimov , Saule Meldebekova , Jamshid Ashurov","doi":"10.1107/S2056989025006759","DOIUrl":null,"url":null,"abstract":"<div><div>The title complex features an eight-coordinate Ca<sup>2+</sup> center with a distorted trigonal–dodecahedral geometry.</div></div><div><div>The title complex, [Ca(NO<sub>3</sub>)<sub>2</sub>(C<sub>6</sub>H<sub>6</sub>N<sub>2</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], crystallizes with an eight-coordinate Ca<sup>2+</sup> ion in a distorted trigonal–dodecahedral coordination environment. The metal ion is coordinated to two nicotinamide ligands <em>via</em> their carbonyl O atoms, two bidentate nitrate anions and two water molecules. The nicotinamide ligands adopt a nearly <em>trans</em> geometry, while the nitrate anions and aqua ligands are arranged in a pseudo-<em>trans</em> fashion. In the crystal, a three-dimensional supramolecular framework is constructed through N—H⋯O and O—H⋯O hydrogen bonds involving water, nitrate, and nicotinamide functional groups, reinforced by offset π–π stacking interactions between nearly parallel pyridine rings [centroid-to-centroid distance = 3.783 (2) Å]. A Hirshfeld surface analysis revealed that the intermolecular interactions are dominated by O⋯H/H⋯O (42.3%) and H⋯H (26.2%) contacts, corresponding to classical hydrogen bonding and van der Waals forces, respectively.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 792-796"},"PeriodicalIF":0.6000,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis and structure of diaquabis(nicotinamide-κO)bis(nitrato-κ2O,O′)calcium(II)\",\"authors\":\"Zulfiya Djumanazarova , Shakhnoza Kadirova , Nuritdin Kattaev , Bakhtiyar Ibragimov , Saule Meldebekova , Jamshid Ashurov\",\"doi\":\"10.1107/S2056989025006759\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The title complex features an eight-coordinate Ca<sup>2+</sup> center with a distorted trigonal–dodecahedral geometry.</div></div><div><div>The title complex, [Ca(NO<sub>3</sub>)<sub>2</sub>(C<sub>6</sub>H<sub>6</sub>N<sub>2</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>], crystallizes with an eight-coordinate Ca<sup>2+</sup> ion in a distorted trigonal–dodecahedral coordination environment. The metal ion is coordinated to two nicotinamide ligands <em>via</em> their carbonyl O atoms, two bidentate nitrate anions and two water molecules. The nicotinamide ligands adopt a nearly <em>trans</em> geometry, while the nitrate anions and aqua ligands are arranged in a pseudo-<em>trans</em> fashion. In the crystal, a three-dimensional supramolecular framework is constructed through N—H⋯O and O—H⋯O hydrogen bonds involving water, nitrate, and nicotinamide functional groups, reinforced by offset π–π stacking interactions between nearly parallel pyridine rings [centroid-to-centroid distance = 3.783 (2) Å]. A Hirshfeld surface analysis revealed that the intermolecular interactions are dominated by O⋯H/H⋯O (42.3%) and H⋯H (26.2%) contacts, corresponding to classical hydrogen bonding and van der Waals forces, respectively.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"81 9\",\"pages\":\"Pages 792-796\"},\"PeriodicalIF\":0.6000,\"publicationDate\":\"2025-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"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/S2056989025001677\",\"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/S2056989025001677","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Synthesis and structure of diaquabis(nicotinamide-κO)bis(nitrato-κ2O,O′)calcium(II)
The title complex features an eight-coordinate Ca2+ center with a distorted trigonal–dodecahedral geometry.
The title complex, [Ca(NO3)2(C6H6N2O)2(H2O)2], crystallizes with an eight-coordinate Ca2+ ion in a distorted trigonal–dodecahedral coordination environment. The metal ion is coordinated to two nicotinamide ligands via their carbonyl O atoms, two bidentate nitrate anions and two water molecules. The nicotinamide ligands adopt a nearly trans geometry, while the nitrate anions and aqua ligands are arranged in a pseudo-trans fashion. In the crystal, a three-dimensional supramolecular framework is constructed through N—H⋯O and O—H⋯O hydrogen bonds involving water, nitrate, and nicotinamide functional groups, reinforced by offset π–π stacking interactions between nearly parallel pyridine rings [centroid-to-centroid distance = 3.783 (2) Å]. A Hirshfeld surface analysis revealed that the intermolecular interactions are dominated by O⋯H/H⋯O (42.3%) and H⋯H (26.2%) contacts, corresponding to classical hydrogen bonding and van der Waals forces, respectively.
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.