Information card for entry 4503580

Structure parameters

• Formula: C54 H52 N12 Ni3 O20
• Calculated formula: C54 H36 N12 Ni3 O20
• Title of publication: Self-Penetrating and Interpenetrating 3D Metal−Organic Frameworks Constructed from the Rigid 1,4-Bis(1-imidazolyl)-benzene Ligand and Aromatic Carboxylate
• Authors of publication: Qi, Yan; Che, Yun-Xia; Zheng, Ji-Min
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3602
• a: 19.631 ± 0.004 Å
• b: 21.335 ± 0.004 Å
• c: 16.114 ± 0.003 Å
• α: 90°
• β: 91.58 ± 0.03°
• γ: 90°
• Cell volume: 6746 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No