Information card for entry 4338030

Structure parameters

• Common name: [Cu3(OH)(trgly)3(SO4)]•2H2O
• Formula: C12 H17 Cu3 N9 O13 S
• Calculated formula: C12 H17 Cu3 N9 O13 S
• Title of publication: 1,2,4-Triazolyl-Carboxylate-Based MOFs Incorporating Triangular Cu(II)-Hydroxo Clusters: Topological Metamorphosis and Magnetism.
• Authors of publication: Vasylevs'kyy, Sergiy I.; Senchyk, Ganna A.; Lysenko, Andrey B.; Rusanov, Eduard B.; Chernega, Alexander N.; Jezierska, Julia; Krautscheid, Harald; Domasevitch, Konstantin V.; Ozarowski, Andrew
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3642
• a: 10.8739 ± 0.0004 Å
• b: 17.39 ± 0.0005 Å
• c: 12.0958 ± 0.0004 Å
• α: 90°
• β: 108.957 ± 0.006°
• γ: 90°
• Cell volume: 2163.22 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No