Information card for entry 4329072

Structure parameters

• Formula: C16 H40 Cl2 N4 Ni O2 S2
• Calculated formula: C16 H36 Cl2 N4 Ni O2 S2
• SMILES: C1C[NH]2[Ni]34([N](CCC2)(CC[NH]4CCC[N]13CCSC)CCSC)([OH2])[OH2].[Cl-].[Cl-]
• 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: 7.509 ± 0.0018 Å
• b: 8.642 ± 0.002 Å
• c: 9.741 ± 0.002 Å
• α: 99.04 ± 0.0015°
• β: 97.791 ± 0.004°
• γ: 109.709 ± 0.003°
• Cell volume: 575.5 ± 0.2 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123 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: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No