Information card for entry 4001880

Structure parameters

• Formula: C13 H8 N2 Ni O6
• Calculated formula: C12.96 H1.5 N2 Ni O6
• Title of publication: Combinational Synthetic Approaches for Isoreticular and Polymorphic Metal‒Organic Frameworks with Tuned Pore Geometries and Surface Properties
• Authors of publication: Jeong, Seok; Kim, Dongwook; Shin, Sunyoung; Moon, Dohyun; Cho, Sung June; Lah, Myoung Soo
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 1711
• a: 9.5935 ± 0.0014 Å
• b: 9.5935 ± 0.0014 Å
• c: 13.836 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1102.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2371
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.66999 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No