Information card for entry 4333580

Structure parameters

• Chemical name: Bis(μ~3~-hydroxido)-bis(1-Carboxy-3,5,7- adamantanetricarboxylato)-1,3-bi(1,2,4-triazol-4-yl)adamantane diaquatetracopper(II) Trihydrate
• Formula: C56 H74 Cu4 N12 O23
• Calculated formula: C56 H74 Cu4 N12 O23
• Title of publication: Functionalized Adamantane Tectons Used in the Design of Mixed-Ligand Copper(II) 1,2,4-Triazolyl/Carboxylate Metal-Organic Frameworks
• Authors of publication: Ganna A. Senchyk; Andrey B. Lysenko; Harald Krautscheid; Eduard B. Rusanov; Alexander N. Chernega; Karl W. Krämer; Shi-Xia Liu; Silvio Decurtins; Konstantin V. Domasevitch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 863 - 872
• a: 11.3853 ± 0.0004 Å
• b: 12.0558 ± 0.0004 Å
• c: 23.4951 ± 0.0009 Å
• α: 93.417 ± 0.002°
• β: 97.951 ± 0.002°
• γ: 109.364 ± 0.002°
• Cell volume: 2993.98 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No