Information card for entry 4111778

Structure parameters

• Formula: C74 H72 Fe2 N6 Ni2 O4 P2 S8
• Calculated formula: C74 H72 Fe2 N6 Ni2 O4 P2 S8
• Title of publication: Dithiolato-Bridged Dinuclear Iron-Nickel Complexes [Fe(CO)2(CN)2(μ-SCH2CH2CH2S)Ni(S2CNR2)]-Modeling the Active Site of [NiFe] Hydrogenase
• Authors of publication: Zilong Li; Yasuhiro Ohki; Kazuyuki Tatsumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 8950 - 8951
• a: 13.0487 ± 0.0038 Å
• b: 16.8085 ± 0.0037 Å
• c: 19.9536 ± 0.0041 Å
• α: 65.103 ± 0.011°
• β: 74.969 ± 0.01°
• γ: 89.502 ± 0.014°
• Cell volume: 3808.6 ± 1.7 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No