Information card for entry 1572612

Structure parameters

• Chemical name: bis[Octa(mu-L-phenylalanine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/16.5)
• Formula: C72 H141 Cl12 N8 O48.5 Zr6
• Calculated formula: C72 H116 Cl12 N8 O36 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-Hernán, Andrea; Aguilar-Galindo, Fernando; Castillo, Oscar; Amo-Ochoa, Pilar
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 6573 - 6583
• a: 26.0034 ± 0.0003 Å
• b: 26.0034 ± 0.0003 Å
• c: 26.0034 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17582.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.1704
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.643
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No