Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ3O,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(C12H13N2O3)(H2O)2]·[Cu(C12H13N2O3)(H2O)], 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...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2023-04-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989023002487 |
| _version_ | 1797851173179359232 |
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| author | Yukihito Akiyama Soma Suzuki Shintaro Suda Yuji Takiguchi Daisuke Nakane Takashiro Akitsu |
| author_facet | Yukihito Akiyama Soma Suzuki Shintaro Suda Yuji Takiguchi Daisuke Nakane Takashiro Akitsu |
| author_sort | Yukihito Akiyama |
| collection | DOAJ |
| description | The molecular structure of the title compound, [Cu(C12H13N2O3)(H2O)2]·[Cu(C12H13N2O3)(H2O)], 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 CuII. 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. |
| first_indexed | 2024-04-09T19:13:36Z |
| format | Article |
| id | doaj.art-6e095e91e0d44492ad9c85466d263f9b |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-09T19:13:36Z |
| publishDate | 2023-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-6e095e91e0d44492ad9c85466d263f9b2023-04-06T09:42:30ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902023-04-0179436136610.1107/S2056989023002487ex2068Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ3O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water moleculesYukihito Akiyama0Soma Suzuki1Shintaro Suda2Yuji Takiguchi3Daisuke Nakane4Takashiro Akitsu5Department of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, JapanDepartment of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, JapanDepartment of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, JapanDepartment of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, JapanDepartment of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, JapanDepartment of Chemistry, Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, JapanThe molecular structure of the title compound, [Cu(C12H13N2O3)(H2O)2]·[Cu(C12H13N2O3)(H2O)], 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 CuII. 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.http://scripts.iucr.org/cgi-bin/paper?S2056989023002487schiff base complexcopperamino acidhirshfeld analysiscrystal structure |
| spellingShingle | Yukihito Akiyama Soma Suzuki Shintaro Suda Yuji Takiguchi Daisuke Nakane Takashiro Akitsu Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ3O,N,O′]copper(II): dimeric Schiff base copper(II) complexes having different numbers of coordinated water molecules Acta Crystallographica Section E: Crystallographic Communications schiff base complex copper amino acid hirshfeld analysis crystal structure |
| title | Crystal structure and Hirshfeld surface analysis of mono/bis(aqua-κO)[N-(2-oxidobenzylidene)valinato-κ3O,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-κ3O,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-κ3O,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-κ3O,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-κ3O,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 κ3o n o copper ii dimeric schiff base copper ii complexes having different numbers of coordinated water molecules |
| topic | schiff base complex copper amino acid hirshfeld analysis crystal structure |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989023002487 |
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