Information card for entry 4336372

Structure parameters

• Formula: C38.3 H44.6 Br Cl0.6 Mn N Ni O5 P2 S2
• Calculated formula: C38.3 H44.6 Br Cl0.6 Mn N Ni O5 P2 S2
• Title of publication: Synthesis, Structural Characterization, and Electrochemical Properties of Dinuclear Ni/Mn Model Complexes for the Active Site of [NiFe]-Hydrogenases
• Authors of publication: Li-Cheng Song; Jia-Peng Li; Zhao-Jun Xie; Hai-Bin Song
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11618 - 11626
• a: 9.5722 ± 0.0017 Å
• b: 13.933 ± 0.002 Å
• c: 17.134 ± 0.002 Å
• α: 69.068 ± 0.014°
• β: 78.86 ± 0.02°
• γ: 84.86 ± 0.02°
• Cell volume: 2093.6 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No