Information card for entry 7105933

Structure parameters

• Chemical name: bis-tetrahydrofurane-(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium μ6-chlorido-hexakis-[μ-(4-(1,2,4-triazol-4-yl)-3,5-dimethylpyrazolato]- hexa-μ-hydroxido-hexacopper(II) Solvate with 2 Dichloromethane and 4 Tetrahydrofurane
• Formula: C80 H130 Cl5 Cu6 K N30 O18
• Calculated formula: C80 H98 Cl5 Cu6 K N30 O18
• 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: 13.9956 ± 0.0008 Å
• b: 14.3194 ± 0.0008 Å
• c: 14.6356 ± 0.001 Å
• α: 88.431 ± 0.003°
• β: 71.096 ± 0.003°
• γ: 74.869 ± 0.002°
• Cell volume: 2673.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No