Crystal structure of diaqua[bis(5-methyl-2-pyrazinecarboxylato-κ2N,O)]zinc(II), C12H14N4O6Zn
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Haining Xing
Abstract
C12H14N4O6Zn, triclinic, P
The molecular structure is shown in the figure. Table 1 contains the crystallographic data and the list of the atoms including atomic coordinates and displacement parameters can be found in the cif-file attached to this article.
Data collection and handling.
| Crystal: | Clear light colourless block |
| Size: | 0.15 × 0.12 × 0.10 mm |
| Wavelength: | Mo Kα radiation (0.71073 Å) |
| μ: | 1.71 mm−1 |
| Diffractometer, scan mode: | XtaLAB, ω scans |
| θmax, completeness: | 25.0°, 99 % |
| N(hkl)measured, N(hkl)unique, Rint: | 8220, 2573, 0.050 |
| Criterion for Iobs, N(hkl)gt: | Iobs > 2 σ(Iobs), 2325 |
| N(param)refined: | 212 |
| Programs: | Rigaku, 1 Olex2, 2 SHELX 3 , 4 |
1 Source of materials
All chemicals were obtained commercially. A mixture of 5-methyl-2-pyrazinecarboxylic acid (MPCA) (1 mmol) and zinc acetate (0.5 mmol) was dissolved in 5 mL of ultrapure water. After stirring approximately 10 minutes, a clear solution was obtained; it was subsequently filtered and allowed to evaporate at ambient temperature. After several days, colorless block crystals were obtained.
2 Experimental details
The crystal data were collected on Rigaku diffractometer. 1 Using Olex2, the structure was solved by SHELXT and refined with SHELXT. 2 , 3 , 4 The H atoms were constrained to ride on their parent atoms.
3 Comment
Benefiting from the tunable design of the coordinated metal ions and organic ligands, this compund exhibits considerable potential for applications in catalysis, radiation detection, fluorescence sensing, gas adsorption/separation etc. 5 , 6 , 7
As shown in picture, the asymmetric unit contains one Zn2+ ion, two MPCA ligands and two water molecules. The Zn1 is six-coordinated by two nitrogens and two oxygens coming from two MPCA ligands, two oxygen atoms coming from water molecules. The bond distances of Zn1–N2, Zn1–N3, Zn1–O2, Zn1–O3, Zn1–O5, Zn1–O6 are 2.181, 2.192, 2.079, 2.071, 2.084, 2.115 Å, falling in the normal range reported in the literature. 8 , 9 , 10 The hydrogen bonds of O–H⋯N, O–H⋯O also exist in this structure and its packing structure is zero-dimensional.
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Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Conflict of interest: The authors declare no conflicts of interest regarding this article.
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Research funding: This work was funded by scientific research project of Jilin Agricultural Science and Technology College (no. X202511439060).
References
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