Information card for entry 1552910

Structure parameters

• Formula: C117 H178 K2 N4 Ni2 O16 S2
• Calculated formula: C117 H170 K2 N4 Ni2 O16 S2
• Title of publication: Synthesis and reactivity of a nickel(ii) thioperoxide complex: demonstration of sulfide-mediated N₂O reduction.
• Authors of publication: Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 31
• Pages of publication: 6580 - 6588
• a: 12.5942 ± 0.001 Å
• b: 20.265 ± 0.002 Å
• c: 22.942 ± 0.002 Å
• α: 90°
• β: 92.03 ± 0.005°
• γ: 90°
• Cell volume: 5851.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No