Information card for entry 4087132

Structure parameters

• Formula: C73 H62 Cl2 Fe2 Ni2 O6 P4 S4
• Calculated formula: C73 H62 Cl2 Fe2 Ni2 O6 P4 S4
• Title of publication: Dithiolato- and Diselenolato-Bridged Nickel‒Iron Biomimetics for the Active Site of [NiFe]Hydrogenases
• Authors of publication: Song, Li-Cheng; Lu, Yu; Zhu, Liang; Li, Qian-Li
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 750
• a: 33.798 ± 0.005 Å
• b: 11.1121 ± 0.0015 Å
• c: 18.32 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6880.4 ± 1.8 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 8
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No