Information card for entry 1572611

Structure parameters

• Chemical name: bis[octa(mu-L-tyrosine-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/5)
• Formula: C40 H118 Cl12 N8 O37 Zr6
• Calculated formula: C40 H108 Cl12 N8 O37 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: 12.0405 ± 0.0007 Å
• b: 12.6719 ± 0.0007 Å
• c: 15.9325 ± 0.0012 Å
• α: 98.769 ± 0.005°
• β: 99.955 ± 0.006°
• γ: 108.458 ± 0.005°
• Cell volume: 2214.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.2538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No