Information card for entry 7019566

Structure parameters

• Formula: C18 H16 I2 N2 Ni S2
• Calculated formula: C18 H16 I2 N2 Ni S2
• SMILES: I[Ni]123(I)[S](c4c([S]1Cc1[n]3cccc1)cccc4)Cc1[n]2cccc1
• Title of publication: Synthesis, characterization and some properties of mononuclear Ni and trinuclear NiFe(2) complexes related to the active site of [NiFe]-hydrogenases.
• Authors of publication: Song, Li-Cheng; Sun, Xiao-Jing; Zhao, Pei-Hua; Li, Jia-Peng; Song, Hai-Bin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 29
• Pages of publication: 8941 - 8950
• a: 17.91 ± 0.002 Å
• b: 19.919 ± 0.002 Å
• c: 14.2714 ± 0.0014 Å
• α: 90°
• β: 128.341 ± 0.004°
• γ: 90°
• Cell volume: 3993.3 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No