Information card for entry 4001172

Structure parameters

• Common name: PCN-11
• Formula: C18 H12 Cu2 O10
• Calculated formula: C18 H12 Cu2 O10
• Title of publication: Metal−Organic Frameworks Based on Double-Bond-Coupled Di-Isophthalate Linkers with High Hydrogen and Methane Uptakes
• Authors of publication: Wang, Xi-Sen; Ma, Shengqian; Rauch, Karsten; Simmons, Jason M.; Yuan, Daqiang; Wang, Xiaoping; Yildirim, Taner; Cole, William C.; López, Joseph J.; Meijere, Armin de; Zhou, Hong-Cai
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 3145
• a: 18.795 ± 0.003 Å
• b: 18.795 ± 0.003 Å
• c: 31.28 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9569 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2457
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No