Information card for entry 2220655

Structure parameters

• Common name: pentasodium(I) bis{[2,2',2''-(1,4,7-triazanonane-1,4,7-triyl)triacetato]zinc(II)} tris(perchlorate) methanol solvate
• Chemical name: pentasodium(I) bis[(1,4,7-triazacyclononane-<i>N</i>,<i>N</i>',<i>N</i>''-triacetato)zinc(II)] tris(perchlorate) methanol solvate
• Formula: C25 H40 Cl3 N6 Na5 O25 Zn2
• Calculated formula: C25 H40 Cl3 N6 Na5 O25 Zn2
• SMILES: [Zn]12345[N]6(CC[N]1(CC[N]2(CC6)CC(=O)O5)CC(=O)O4)CC(=O)O3.[Zn]12345[N]6(CC[N]1(CC[N]2(CC6)CC(=O)O5)CC(=O)O4)CC(=O)O3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CO.[Na+].[Na+].[Na+].[Na+].[Na+]
• Title of publication: A novel zinc(II) complex with the ligand 2,2',2''-(1,4,7-triazanonane-1,4,7-triyl)triacetate (NOTA)
• Authors of publication: Pereira-García, Iria; Macías, Alejandro; Bastida, Rufina; Valencia, Laura
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m84 - m85
• a: 16.8879 ± 0.0005 Å
• b: 9.4723 ± 0.0003 Å
• c: 26.4552 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4232 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes