Information card for entry 7210320

Structure parameters

• Formula: C40 H40 N6 Ni O14
• Calculated formula: C40 H40 N6 Ni O14
• SMILES: c1cc(c[n]2[Ni]3([OH2])([n]4c(C(=O)O3)ccc(c4)C(=O)[O-])(OC(=O)c12)[OH2])C(=O)[O-].c1(c2ccccc2[nH+]c2ccccc12)N.O.O.c1(c2ccccc2[nH+]c2ccccc12)N.O.O
• Title of publication: Insight into the connecting roles of interaction synthons and water clusters within different transition metal coordination compounds of pyridine-2,5-dicarboxylic acid: experimental and theoretical studies
• Authors of publication: Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Biabani, Marzieh; Lippolis, Vito; Chahkandi, Mohammad; Bazzicalupi, Carla
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 6752
• a: 30.58 ± 0.002 Å
• b: 8.0664 ± 0.0003 Å
• c: 16.7188 ± 0.0009 Å
• α: 90°
• β: 116.268 ± 0.007°
• γ: 90°
• Cell volume: 3698.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0586
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No