Information card for entry 7105344

Structure parameters

• Formula: C12 H28 Cl2 N2 Ni O8 S2
• Calculated formula: C12 H28 Cl2 N2 Ni O8 S2
• SMILES: [O-]Cl(=O)(=O)=O.[Ni]123[NH](CC(C)(C)[S]2C)CC[NH]1CC(C)(C)[S]3C.[O-]Cl(=O)(=O)=O
• Title of publication: A square-planar Ni(II) complex with an N2S2 donor set similar to the active centre of nickel-containing superoxide dismutase and its reaction with superoxide.
• Authors of publication: Nakane, Daisuke; Kuwasako, Shin-ich; Tsuge, Michiharu; Kubo, Minoru; Funahashi, Yasuhiro; Ozawa, Tomohiro; Ogura, Takashi; Masuda, Hideki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 2142 - 2144
• a: 17.864 ± 0.004 Å
• b: 8.569 ± 0.002 Å
• c: 13.909 ± 0.003 Å
• α: 90°
• β: 107.176 ± 0.003°
• γ: 90°
• Cell volume: 2034.2 ± 0.8 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No