Information card for entry 7125688

Structure parameters

• Formula: C12 H6 N2 Ni O5 Se3
• Calculated formula: C12 H6 N2 Ni O5 Se3
• Title of publication: In situ formation and solid-state oxidation of a triselenane NSeN-pincer MOF.
• Authors of publication: He, Shichao; Allemond, Laynee L.; Dunning, Samuel G.; Reynolds, Joseph E.; Lynch, Vincent M.; Humphrey, Simon M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1286 - 1289
• a: 17.2294 ± 0.0001 Å
• b: 17.2294 ± 0.0001 Å
• c: 14.773 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4385.4 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 138
• Hermann-Mauguin space group symbol: P 42/n c m :2
• Hall space group symbol: -P 4ac 2ac
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No