Information card for entry 1572610

Structure parameters

• Chemical name: bis[Octa(mu-L-alanine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/25)
• Formula: C24 H126 Cl12 N8 O57 Zr6
• Calculated formula: C24 H84 Cl12 N8 O40 Zr6
• Title of publication: 1D Zn(II)/2D Cu(I) halogen pyridyl coordination polymers. Band gap engineering by DFT for predicting more efficient photocatalysts in water treatment.
• Authors of publication: García, Andrea; Aguilar-Galindo, Fernando; Castillo, Oscar; Amo-Ochoa, Pilar
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• a: 18.7285 ± 0.0002 Å
• b: 15.0456 ± 0.0001 Å
• c: 16.9428 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4774.17 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 23
• Hermann-Mauguin space group symbol: I 2 2 2
• Hall space group symbol: I 2 2
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No