Information card for entry 7219152

Structure parameters

• Formula: C54 H40 F12 N4 Ni2 O12
• Calculated formula: C54 H40 F12 N4 Ni2 O12
• SMILES: O=C1O[Ni]2([OH2])([n]3ccccc3c3cccc[n]23)(OC(=O)c2ccc(C(c3ccc(C(=O)O[Ni]4([n]5ccccc5c5cccc[n]45)(OC(=O)c4ccc(C(c5ccc1cc5)(C(F)(F)F)C(F)(F)F)cc4)([OH2])[OH2])cc3)(C(F)(F)F)C(F)(F)F)cc2)[OH2]
• Title of publication: Synthesis, structures and physical properties of mixed-ligand coordination polymers based on a V-shaped dicarboxylic ligand
• Authors of publication: Yang, Yan-Yan; Lin, Zu-Jin; Liu, Tao-Tao; Liang, Jun; Cao, Rong
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1381
• a: 15.457 ± 0.0004 Å
• b: 13.4361 ± 0.0002 Å
• c: 13.8616 ± 0.0003 Å
• α: 90°
• β: 113.356 ± 0.003°
• γ: 90°
• Cell volume: 2642.91 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No