Information card for entry 1572613

Structure parameters

• Chemical name: bis[Octa(mu-L-tryptophan-kO:kO')tetra(mu3-3-hydroxido)tetra(mu3-oxido)Hexazirconium]dodecachloride-water (1/16.5)
• Formula: C88 H186 Cl12 N16 O67 Zr6
• Calculated formula: C88 H135 Cl12 N16 O67 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: 18.5786 ± 0.0007 Å
• b: 20.219 ± 0.0008 Å
• c: 21.8305 ± 0.0009 Å
• α: 102.24 ± 0.004°
• β: 93.269 ± 0.003°
• γ: 111.66 ± 0.004°
• Cell volume: 7365.1 ± 0.6 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: 0.1435
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No