Information card for entry 4132567

Structure parameters

• Formula: C12 H16 N2 Ni O8
• Calculated formula: C12 H16 N2 Ni O8
• SMILES: [Ni]([n]1ccc(C(=O)O)cc1)([n]1ccc(C(=O)O)cc1)([OH2])([OH2])(O)O
• Title of publication: Exposed Equatorial Positions of Metal Centers via Sequential Ligand Elimination and Installation in MOFs.
• Authors of publication: Yuan, Shuai; Zhang, Peng; Zhang, Liangliang; Garcia-Esparza, Angel T; Sokaras, Dimosthenis; Qin, Jun-Sheng; Feng, Liang; Day, Gregory S.; Chen, Wenmiao; Drake, Hannah F.; Elumalai, Palani; Madrahimov, Sherzod T.; Sun, Daofeng; Zhou, Hong-Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 34
• Pages of publication: 10814 - 10819
• a: 6.2763 ± 0.0004 Å
• b: 6.8351 ± 0.0004 Å
• c: 9.243 ± 0.0006 Å
• α: 96.319 ± 0.002°
• β: 105.067 ± 0.002°
• γ: 113.408 ± 0.002°
• Cell volume: 341.04 ± 0.04 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: 0.0487
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No