Information card for entry 7119749

Structure parameters

• Formula: C64 H59 B2 Cl2 F8 Fe N Ni O2 P4 S2
• Calculated formula: C64 H59 B2 Cl2 F8 Fe N Ni O2 P4 S2
• 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: 12.249 ± 0.002 Å
• b: 23.638 ± 0.005 Å
• c: 22.255 ± 0.005 Å
• α: 90°
• β: 99.06 ± 0.03°
• γ: 90°
• Cell volume: 6363 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 11
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No