Information card for entry 4126027

Structure parameters

• Formula: C15.21 Cl0.5 N1.4 O33.9 Zr6
• Calculated formula: C15.218 Cl0.5 N1.406 O33.906 Zr6
• Title of publication: Single-Site Cobalt Catalysts at New Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6 Metal-Organic Framework Nodes for Highly Active Hydrogenation of Nitroarenes, Nitriles, and Isocyanides.
• Authors of publication: Ji, Pengfei; Manna, Kuntal; Lin, Zekai; Feng, Xuanyu; Urban, Ania; Song, Yang; Lin, Wenbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 20
• Pages of publication: 7004 - 7011
• a: 11.4489 ± 0.0005 Å
• b: 20.7494 ± 0.0009 Å
• c: 30.7865 ± 0.0014 Å
• α: 90°
• β: 91.16 ± 0.001°
• γ: 90°
• Cell volume: 7312.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.41328 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No