Information card for entry 4516368

Structure parameters

• Formula: C40 H32 N8 Ni O8 S2
• Calculated formula: C40 H32 N8 Ni O8 S2
• SMILES: [OH2][Ni]([n]1ccc(c2ccc(c3ccncc3)c3nsnc23)cc1)([n]1ccc(c2ccc(c3ccncc3)c3nsnc23)cc1)([OH2])([OH2])[OH2].[O-]C(=O)c1ccc(cc1)C(=O)[O-]
• Title of publication: Syntheses, Characterization, and Luminescence Properties of Four Metal‒Organic Frameworks Based on a Linear-Shaped Rigid Pyridine Ligand
• Authors of publication: Ju, Zemin; Yan, Wei; Gao, Xiangjing; Shi, Zhenzhen; Wang, Ting; Zheng, Hegen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2016
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 2496
• a: 10.314 ± 0.004 Å
• b: 7.447 ± 0.003 Å
• c: 24.04 ± 0.009 Å
• α: 90°
• β: 95.034 ± 0.005°
• γ: 90°
• Cell volume: 1839.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No