Information card for entry 4509854

Structure parameters

• Common name: JMC180ver
• Formula: C39 H31 N5 Ni4 O16
• Calculated formula: C39 H31 N5 Ni4 O16
• Title of publication: Tuning of Adsorption and Magnetic Properties in a Series of Self-Templated Isostructural Ni(II) Metal−Organic Frameworks
• Authors of publication: Cortijo, Miguel; Herrero, Santiago; Jiménez-Aparicio, Reyes; Perles, Josefina; Priego, José L.; Torroba, Javier
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 716
• a: 13.243 ± 0.0006 Å
• b: 18.2511 ± 0.0008 Å
• c: 21.8973 ± 0.001 Å
• α: 90°
• β: 104.174 ± 0.001°
• γ: 90°
• Cell volume: 5131.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No