Information card for entry 7105934

Structure parameters

• Chemical name: Cadmium(II) Tetrachlorocadmato(II)-hexakis-[μ-(4-(1,2,4-triazol-4-yl)- 3,5-dimethylpyrazolato]-hexa-μ-hydroxido-hexacopper(II) Solvate 13 Ethanol
• Formula: C68 H132 Cd2 Cl4 Cu6 N30 O19
• Calculated formula: C56.04 H90 Cd2 Cl4 Cu6 N30 O13.02
• Title of publication: Self-assembly hexanuclear metallacontainer hosting halogenated guest species and sustaining structure of 3D coordination framework
• Authors of publication: Evgen Govor; Andrey Lysenko; David Quinonero; Eduard Rusanov; Alexander Chernega; Jens Moellmer; Reiner Staudt; Harald Krautscheid; Antonio Frontera; Konstantin Domasevitch
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1764
• a: 22.6467 ± 0.001 Å
• b: 22.6467 ± 0.001 Å
• c: 22.6467 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11614.9 ± 0.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No