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Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ(3) O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules
The molecular structure of the title compound, [Cu(C(12)H(13)N(2)O(3))(H(2)O)(2)]·[Cu(C(12)H(13)N(2)O(3))(H(2)O)], consists of two different molecules in the asymmetric unit. Both of the structures consist of a tridentate ligand synthesized from l-valine and salicylaldehyde, and one water molecu...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088302/ https://www.ncbi.nlm.nih.gov/pubmed/37057011 http://dx.doi.org/10.1107/S2056989023002487 |
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author | Akiyama, Yukihito Suzuki, Soma Suda, Shintaro Takiguchi, Yuji Nakane, Daisuke Akitsu, Takashiro |
author_facet | Akiyama, Yukihito Suzuki, Soma Suda, Shintaro Takiguchi, Yuji Nakane, Daisuke Akitsu, Takashiro |
author_sort | Akiyama, Yukihito |
collection | PubMed |
description | The molecular structure of the title compound, [Cu(C(12)H(13)N(2)O(3))(H(2)O)(2)]·[Cu(C(12)H(13)N(2)O(3))(H(2)O)], consists of two different molecules in the asymmetric unit. Both of the structures consist of a tridentate ligand synthesized from l-valine and salicylaldehyde, and one water molecule or two water molecules coordinating to Cu(II). They have a square-planar (molecule 1) or a square-pyramidal (molecule 2) coordination geometry. In the crystal, the molecules form intra- and intermolecular O—H⋯O hydrogen bonds involving the coordinated water molecules and other sites. A Hirshfeld surface analysis indicated that the most important contributions to the packing are from H⋯H [52.9% (molecule 1) and 51.1% (molecule 2)] and H⋯O/ O⋯H [21.2% (molecule 1) and 25.8% (molecule 2)] contacts. In addition, an electrostatic potential map was also obtained from DFT calculations to support the discussion of the intermolecular interactions. |
format | Online Article Text |
id | pubmed-10088302 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-100883022023-04-12 Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ(3) O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules Akiyama, Yukihito Suzuki, Soma Suda, Shintaro Takiguchi, Yuji Nakane, Daisuke Akitsu, Takashiro Acta Crystallogr E Crystallogr Commun Research Communications The molecular structure of the title compound, [Cu(C(12)H(13)N(2)O(3))(H(2)O)(2)]·[Cu(C(12)H(13)N(2)O(3))(H(2)O)], consists of two different molecules in the asymmetric unit. Both of the structures consist of a tridentate ligand synthesized from l-valine and salicylaldehyde, and one water molecule or two water molecules coordinating to Cu(II). They have a square-planar (molecule 1) or a square-pyramidal (molecule 2) coordination geometry. In the crystal, the molecules form intra- and intermolecular O—H⋯O hydrogen bonds involving the coordinated water molecules and other sites. A Hirshfeld surface analysis indicated that the most important contributions to the packing are from H⋯H [52.9% (molecule 1) and 51.1% (molecule 2)] and H⋯O/ O⋯H [21.2% (molecule 1) and 25.8% (molecule 2)] contacts. In addition, an electrostatic potential map was also obtained from DFT calculations to support the discussion of the intermolecular interactions. International Union of Crystallography 2023-03-21 /pmc/articles/PMC10088302/ /pubmed/37057011 http://dx.doi.org/10.1107/S2056989023002487 Text en © Akiyama et al. 2023 https://creativecommons.org/licenses/by/4.0/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. |
spellingShingle | Research Communications Akiyama, Yukihito Suzuki, Soma Suda, Shintaro Takiguchi, Yuji Nakane, Daisuke Akitsu, Takashiro Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ(3) O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules |
title | Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ(3)
O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules |
title_full | Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ(3)
O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules |
title_fullStr | Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ(3)
O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ(3)
O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules |
title_short | Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ(3)
O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules |
title_sort | crystal structure and hirshfeld surface analysis of mono/bis(aqua-κo)[n-(2-oxidobenzylidene)valinato-κ(3)
o,n,o′]copper(ii): dimeric schiff base copper(ii) complexes having different numbers of coordinated water molecules |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088302/ https://www.ncbi.nlm.nih.gov/pubmed/37057011 http://dx.doi.org/10.1107/S2056989023002487 |
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