Information card for entry 7019423

Structure parameters

• Common name: tris-(1,3,5-tri(1,2,4-triazol-4-yl)-adamantane)-di(mu3- hydroxido)-pentasulfato triaqua hexacopper(ii) Hexacosahydrate
• Chemical name: tris-[1,3,5-tri(1,2,4-triazol-4-yl)-adamantane]- di(mu3-hydroxido)-pentasulfato triaqua hexacopper(II) Hexacosahydrate
• Formula: C48 H117 Cu6 N27 O51 S5
• Calculated formula: C48 H63 Cu6 N27 O41 S5
• Title of publication: 1,2,4-Triazole functionalized adamantanes: a new library of polydentate tectons for designing structures of coordination polymers.
• Authors of publication: Senchyk, Ganna A.; Lysenko, Andrey B.; Boldog, Ishtvan; Rusanov, Eduard B.; Chernega, Alexander N.; Krautscheid, Harald; Domasevitch, Konstantin V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 28
• Pages of publication: 8675 - 8689
• a: 38.1357 ± 0.0013 Å
• b: 22.2267 ± 0.0004 Å
• c: 27.8475 ± 0.0011 Å
• α: 90°
• β: 119.357 ± 0.006°
• γ: 90°
• Cell volume: 20573.2 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No