Information card for entry 1560606

Structure parameters

• Formula: C40 H60 N8 Ni4 O42
• Calculated formula: C40 H60 N8 Ni4 O42
• SMILES: C(N)(N)=[O][Ni]12([O]=C(O1)c1cc(C(=O)O)cc(c1)C1=[O][Ni]([O]=C(N)N)(O1)([OH2])(OC(=O)c1cc(cc(c1)C(=O)O[Ni]1([O]=C(N)N)([O]=C(O1)c1cc(cc(c1)C1=[O][Ni]([O]=C(N)N)(O1)([OH2])(OC(=O)c1cc(cc(c1)C(=O)O2)C(=O)O)[OH2])C(=O)O)([OH2])[OH2])C(=O)O)[OH2])([OH2])[OH2].O.O.O.O.O.O
• Title of publication: Ionothermal synthesis and structural transformation targeted by ion exchange in metal-1,3,5-benzenetricarboxylate compounds
• Authors of publication: Xu, Qing-Qing; Liu, Bing; Xu, Ling; Jiao, Huan
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2017
• Journal volume: 247
• Pages of publication: 1 - 7
• a: 14.4277 ± 0.0005 Å
• b: 24.0577 ± 0.0005 Å
• c: 33.9348 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11778.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No