Information card for entry 7119751

Structure parameters

• Formula: C139 H147 B2 F8 Fe2 N2 Ni2 O9.5 P8 S4
• Calculated formula: C139 H147 B2 F8 Fe2 N2 Ni2 O9.5 P8 S4
• Title of publication: Dithiolato-bridged nickel-iron complexes as models for the active site of [NiFe]-hydrogenases.
• Authors of publication: Song, Li-Cheng; Yang, Xi-Yue; Cao, Meng; Gao, Xiu-Yun; Liu, Bei-Bei; Zhu, Liang; Jiang, Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 27
• Pages of publication: 3818 - 3821
• a: 12.8843 ± 0.0012 Å
• b: 16.7478 ± 0.0012 Å
• c: 17.1899 ± 0.0013 Å
• α: 72.238 ± 0.006°
• β: 88.64 ± 0.006°
• γ: 81.428 ± 0.006°
• Cell volume: 3492.1 ± 0.5 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0432
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No