Information card for entry 7227142

Structure parameters

• Formula: C26 H24 N2 Ni O12
• Calculated formula: C26 H24 N2 Ni O12
• SMILES: C1(=O)c2cc(cc[n]2[Ni]2(O1)([OH2])([n]1c(C(=O)O2)cc(cc1)c1cccc(C(=O)O)c1)[OH2])c1cccc(C(=O)O)c1.O.O
• Title of publication: Exploring 4-(3-carboxyphenyl)picolinic acid as a semirigid building block for the hydrothermal self-assembly of diverse metal‒organic and supramolecular networks
• Authors of publication: Gu, Jin-Zhong; Liang, Xiao-Xiao; Cui, Yan-Hui; Wu, Jiang; Kirillov, Alexander M.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 117
• a: 12.5528 ± 0.0007 Å
• b: 14.2273 ± 0.0007 Å
• c: 7.1047 ± 0.0004 Å
• α: 90°
• β: 93.315 ± 0.005°
• γ: 90°
• Cell volume: 1266.72 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No