Information card for entry 7206665

Structure parameters

• Formula: C58 H36 N10 Ni4 O27
• Calculated formula: C58 H36 N10 Ni4 O27
• Title of publication: Solid-state transformation of the MOF [Ni2(bipy)1.5(PDC)2(H2O)2]·3.5H2O
• Authors of publication: Calderón-Casado, Ainhoa; Barandika, Gotzone; Bazán, Begoña; Urtiaga, Miren-Karmele; Vallcorba, Oriol; Rius, Jordi; Miravittles, Carles; Arriortua, María-Isabel
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6831
• a: 14.628 ± 0.0016 Å
• b: 11.6031 ± 0.0011 Å
• c: 22.004 ± 0.003 Å
• α: 90°
• β: 116.141 ± 0.009°
• γ: 90°
• Cell volume: 3352.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.744
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No