Information card for entry 7007420

Structure parameters

• Common name: Hexachloro Dihydroxo Tetraaqua mu-3-Hydroxotricopper(ii) mu-3- Oxotricopper(ii) Complex with 4,4'-(1,2,4-bitriazole), Chloride Semihydrate
• Chemical name: Hexachloro Dihydroxo Tetraaqua mu-3-Hydroxotricopper(II) mu-3-Oxotricopper(II) Complex with 4,4'-(1,2,4-bitriazole), Chloride Semihydrate
• Formula: C12 H24 Cl7 Cu6 N18 O8.5
• Calculated formula: C12 H22 Cl7 Cu6 N18 O8.5
• Title of publication: Metal-organic frameworks incorporating Cu3(mu3-OH) clusters.
• Authors of publication: Lysenko, Andrey B.; Govor, Evgen V.; Krautscheid, Harald; Domasevitch, Konstantin V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 31
• Pages of publication: 3772 - 3776
• a: 30.0968 ± 0.0012 Å
• b: 30.0968 ± 0.0012 Å
• c: 30.0968 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27262.2 ± 1.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 228
• Hermann-Mauguin space group symbol: F d -3 c :2
• Hall space group symbol: -F 4ud 2vw 3
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No