Information card for entry 4338032

Structure parameters

• Common name: [Cu3(OH)(trgly)3(H2O)3](SO4)•16H2O
• Formula: C12 H51 Cu3 N9 O30 S
• Calculated formula: C12 H25 Cu3 N9 O24.27 S1.005
• 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: 21.1373 ± 0.0003 Å
• b: 21.1373 ± 0.0003 Å
• c: 21.1373 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9443.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No