Information card for entry 2016682

Structure parameters

• Chemical name: poly[bis[μ3-adamantane-1,3-bis(1,2,4-triazol-4-yl)-κ3N:N':N''] -bis(μ4-benzene-1,3,5-tricarboxylato-κ4O:O':O'':O''') -bis(μ3-hydroxido)tetracopper(II) dihydrate]
• Formula: C46 H48 Cu4 N12 O16
• Calculated formula: C46 H48 Cu4 N12 O16
• Title of publication: A dihydroxidotetracopper(II) framework supported by 4,4'-(adamantane-1,3-diyl)bis(1,2,4-triazole) and benzene-1,3,5-tricarboxylate bridges
• Authors of publication: Senchyk, Ganna A.; Lysenko, Andrey B.; Krautscheid, Harald; Sieler, Joachim; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: m246 - m249
• a: 10.1122 ± 0.0005 Å
• b: 18.9068 ± 0.0007 Å
• c: 13.3503 ± 0.0005 Å
• α: 90°
• β: 112.241 ± 0.002°
• γ: 90°
• Cell volume: 2362.53 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes