Information card for entry 7125689

Structure parameters

• Formula: C12 H16 N2 Ni O12 Se2
• Calculated formula: C12 H16 N2 Ni O12 Se2
• 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: 6.7387 ± 0.0008 Å
• b: 7.6141 ± 0.0011 Å
• c: 9.7024 ± 0.0011 Å
• α: 104.872 ± 0.012°
• β: 91.645 ± 0.01°
• γ: 109.701 ± 0.012°
• Cell volume: 449.33 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No