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Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine
In the title compound, [Nd(NO(3))(3)(H(2)O)(4)]·3C(3)H(4)N(4), neodymium is ten-coordinate with a distorted bicapped square-antiprismatic geometry formed from six O atoms from three nitrate ions and four O atoms from four coordinated water molecules. The structure also contains neutral 3-amino-1,2...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6127691/ https://www.ncbi.nlm.nih.gov/pubmed/30225123 http://dx.doi.org/10.1107/S2056989018011714 |
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author | Sangeetha, Ramalingam Balasubramani, Kasthuri Jose Kavitha, Savaridasson Hemamalini, Madhukumar |
author_facet | Sangeetha, Ramalingam Balasubramani, Kasthuri Jose Kavitha, Savaridasson Hemamalini, Madhukumar |
author_sort | Sangeetha, Ramalingam |
collection | PubMed |
description | In the title compound, [Nd(NO(3))(3)(H(2)O)(4)]·3C(3)H(4)N(4), neodymium is ten-coordinate with a distorted bicapped square-antiprismatic geometry formed from six O atoms from three nitrate ions and four O atoms from four coordinated water molecules. The structure also contains neutral 3-amino-1,2,4-triazine molecules which are not coordinated to the central metal atom. The coordinated water molecules and nitrate ions of adjacent complexes are linked by O—H⋯O hydrogen bonds to form cyclic R (2) (2)(8) ring motifs, which in turn are further connected via hydrogen bonds to generate a sheet-like structure. The triazine molecules are involved in a number of hydrogen-bonding interactions: N—H⋯N and O—H⋯N interactions to form R (3) (3)(9) motifs and N—H⋯N interactions to link the organic molecules into chains. Weak C—H⋯O hydrogen bonds also occur between triazine molecules and coordinated nitrate atoms. All these intermolecular contacts contribute to the stabilization of the three-dimensional supramolecular framework. Hirshfeld surface analysis shows that N⋯H/H⋯N and H⋯H interactions account for 42.9 and 20.6% of the surface, respectively. |
format | Online Article Text |
id | pubmed-6127691 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-61276912018-09-17 Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine Sangeetha, Ramalingam Balasubramani, Kasthuri Jose Kavitha, Savaridasson Hemamalini, Madhukumar Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, [Nd(NO(3))(3)(H(2)O)(4)]·3C(3)H(4)N(4), neodymium is ten-coordinate with a distorted bicapped square-antiprismatic geometry formed from six O atoms from three nitrate ions and four O atoms from four coordinated water molecules. The structure also contains neutral 3-amino-1,2,4-triazine molecules which are not coordinated to the central metal atom. The coordinated water molecules and nitrate ions of adjacent complexes are linked by O—H⋯O hydrogen bonds to form cyclic R (2) (2)(8) ring motifs, which in turn are further connected via hydrogen bonds to generate a sheet-like structure. The triazine molecules are involved in a number of hydrogen-bonding interactions: N—H⋯N and O—H⋯N interactions to form R (3) (3)(9) motifs and N—H⋯N interactions to link the organic molecules into chains. Weak C—H⋯O hydrogen bonds also occur between triazine molecules and coordinated nitrate atoms. All these intermolecular contacts contribute to the stabilization of the three-dimensional supramolecular framework. Hirshfeld surface analysis shows that N⋯H/H⋯N and H⋯H interactions account for 42.9 and 20.6% of the surface, respectively. International Union of Crystallography 2018-08-24 /pmc/articles/PMC6127691/ /pubmed/30225123 http://dx.doi.org/10.1107/S2056989018011714 Text en © Sangeetha et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Communications Sangeetha, Ramalingam Balasubramani, Kasthuri Jose Kavitha, Savaridasson Hemamalini, Madhukumar Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine |
title | Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine |
title_full | Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine |
title_fullStr | Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine |
title_short | Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine |
title_sort | crystal structure and hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(iii) with 3-amino-1,2,4-triazine |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6127691/ https://www.ncbi.nlm.nih.gov/pubmed/30225123 http://dx.doi.org/10.1107/S2056989018011714 |
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