Information card for entry 4132566

Structure parameters

• Formula: C20 H34 Cl2 N2 Ni O8 S4
• Calculated formula: C20 H34 Cl2 N2 Ni O8 S4
• SMILES: S(=O)(C)C.[Ni]([n]1ccc(C(=O)O)cc1)([n]1ccc(C(=O)O)cc1)([O]=S(C)C)([O]=S(C)C)(Cl)Cl.S(=O)(C)C
• 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: 7.1382 ± 0.0009 Å
• b: 10.4292 ± 0.0012 Å
• c: 10.7797 ± 0.0013 Å
• α: 73.312 ± 0.003°
• β: 82.332 ± 0.003°
• γ: 75.812 ± 0.003°
• Cell volume: 743.54 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No