Information card for entry 7110007

Structure parameters

• Formula: C14 H9 Cu2 O13 S2
• Calculated formula: C14 H9 Cu2 O13 S2
• Title of publication: A tetranuclear Cu4(mu3-OH)2-based metal-organic framework (MOF) with sulfonate-carboxylate ligands for proton conduction
• Authors of publication: Xi-Yan Dong; Rui Wang; Jia-Bin Li; Shuang-Quan Zang; Hong-Wei Hou; Thomas C. W. Mak
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10590
• a: 24.1267 ± 0.0004 Å
• b: 24.1267 ± 0.0004 Å
• c: 11.3077 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6582.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No