Information card for entry 4347605

Structure parameters

• Common name: Ca-dhbq
• Formula: C6 H8 Ca O7
• Calculated formula: C6 H8 Ca O7
• SMILES: C1=C(C(=O)C=C([O-])C1=O)[O-].[Ca+2].O.O.O
• Title of publication: Structuralization of Ca(2+)-Based Metal-Organic Frameworks Prepared via Coordination Replication of Calcium Carbonate.
• Authors of publication: Sumida, Kenji; Hu, Ming; Furukawa, Shuhei; Kitagawa, Susumu
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 3700 - 3705
• a: 14.16 ± 0.005 Å
• b: 7.271 ± 0.005 Å
• c: 8.982 ± 0.005 Å
• α: 90 ± 0.005°
• β: 108.851 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 875.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No