Information card for entry 1517702

Structure parameters

• Formula: C72 H70 N8 Ni2 O30
• Calculated formula: C72 H70 N8 Ni2 O30
• SMILES: [Ni]123([O]=C(O1)[C@H](CC(=O)O)[C@@H](C1=[O][Ni]45(O1)([n]1cccc6ccc7ccc[n]5c7c16)[n]1cccc6ccc5ccc[n]4c5c16)CC(=O)O)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2ccc4ccc[n]3c4c12.OC(=O)C[C@@H](C(=O)O)[C@@H](C(=O)O)CC(=O)[O-].O.O.O.OC(=O)C[C@H](C(=O)O)[C@H](C(=O)O)CC(=O)[O-].O.O.O
• Title of publication: Novel topological supramolecular architectures based on partially protonated butane-1,2,3,4-tetracarboxylato complexes: Synthesis, structures and magnetic properties
• Authors of publication: Hong-Lin Zhu; Jin-Li Qi; Jian-Li Lin; Wei Xu; Jiang Wu; Yue-Qing Zheng
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 404
• Pages of publication: 49 - 57
• a: 10.793 ± 0.002 Å
• b: 12.864 ± 0.003 Å
• c: 13.536 ± 0.003 Å
• α: 80.83 ± 0.03°
• β: 79.02 ± 0.03°
• γ: 87.53 ± 0.03°
• Cell volume: 1821.2 ± 0.7 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: 0.1573
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No