| Autor: |
Yukihito Akiyama, Soma Suzuki, Shintaro Suda, Yuji Takiguchi, Daisuke Nakane, Takashiro Akitsu |
| Předmět: |
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| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; Mar2023, Vol. 79 Issue 4, p361-366, 12p |
| Abstrakt: |
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 squarepyramidal (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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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