Information card for entry 4333581

Structure parameters

• Chemical name: Bis(μ~3~-hydroxido)- bis(1-Carboxy-3,5,7-adamantanetricarboxylato)- 1,3-bi(1,2,4-triazol-4-yl)propane aquatetracopper(II) Hydrate
• Formula: C35 H42 Cu4 N6 O20
• Calculated formula: C35 H41 Cu4 N6 O20
• 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: 8.6 ± 0.0004 Å
• b: 13.1848 ± 0.0007 Å
• c: 18.3098 ± 0.001 Å
• α: 97.207 ± 0.006°
• β: 101.911 ± 0.006°
• γ: 107.2 ± 0.006°
• Cell volume: 1901.6 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No