Information card for entry 4087133

Structure parameters

• Formula: C73 H62 Cl2 Fe2 Ni2 O6 P4 Se4
• Calculated formula: C73 H62 Cl2 Fe2 Ni2 O6 P4 Se4
• 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: 33.928 ± 0.008 Å
• b: 11.157 ± 0.003 Å
• c: 18.479 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6995 ± 3 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: 0.0419
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No