Information card for entry 7024313

Structure parameters

• Common name: hexaaquacopper(ii) catena-dodekakis(mu-Pyridine-2(1H)-thione- k2S:S)-hexacopper(i) di(sulphate) - water (1/4)
• Chemical name: hexaaquacopper(II) catena-dodekakis(mu-Pyridine-2(1H)-thione-k2S:S)- hexacopper(i) di(sulphate) - water (1/4)
• Formula: C60 H80 Cu7 N12 O26 S16
• Calculated formula: C60 H80 Cu7 N12 O26 S16
• Title of publication: Dynamic combinatorial chemistry in a solvothermal process of Cu(I,II) and organosulfur ligands.
• Authors of publication: Delgado, Salomé; Santana, Adriano; Castillo, Oscar; Zamora, Félix
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 2280 - 2287
• a: 14.763 ± 0.0013 Å
• b: 20.5969 ± 0.0017 Å
• c: 29.11 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8851.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No