Information card for entry 7201590

Structure parameters

• Formula: C42 H42 Co N12 O18
• Calculated formula: C42 H42 Co N12 O18
• SMILES: c1[n](cccc1c1nnc(c2cnccc2)n1N)[Co]([OH2])([OH2])([n]1cc(ccc1)c1nnc(c2cnccc2)n1N)([OH2])[OH2].O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O.[O-]C(=O)c1cc(C(=O)O)cc(C(=O)O)c1.O
• Title of publication: R-Isophthalate (R = ‒H, ‒NO2, and ‒COOH) as modular building blocks for mixed-ligand coordination polymers incorporated with a versatile connector 4-amino-3,5-bis(3-pyridyl)-1,2,4-triazole
• Authors of publication: Du, Miao; Zhang, Zhi-Hui; You, Yan-Ping; Zhao, Xiao-Jun
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 306
• a: 7.7168 ± 0.0009 Å
• b: 8.8342 ± 0.001 Å
• c: 18.14 ± 0.002 Å
• α: 96.125 ± 0.002°
• β: 101.533 ± 0.002°
• γ: 109.272 ± 0.001°
• Cell volume: 1123.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No