Information card for entry 4329076

Structure parameters

• Formula: C18 H36 F6 N4 Ni O6 S4
• Calculated formula: C18 H36 F6 N4 Ni O6 S4
• SMILES: C1CC[NH]2CC[N]3(CCSC)[Ni]42[N]1(CC[NH]4CCC3)CCSC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Model Studies of Methyl CoM Reductase: Methane Formation via CH3-S Bond Cleavage of Ni(I) Tetraazacyclic Complexes Having Intramolecular Methyl Sulfide Pendants
• Authors of publication: Jun-ichi Nishigaki; Tsuyoshi Matsumoto; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5173 - 5187
• a: 9.066 ± 0.002 Å
• b: 9.318 ± 0.003 Å
• c: 9.914 ± 0.003 Å
• α: 72.573 ± 0.015°
• β: 70.02 ± 0.015°
• γ: 63.973 ± 0.013°
• Cell volume: 696.1 ± 0.4 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No