Information card for entry 7241153

Structure parameters

• Formula: C43 H42 B Cl2 F4 Fe N Ni O3 P2 S2
• Calculated formula: C43 H42 B Cl2 F4 Fe N Ni O3 P2 S2
• Title of publication: Heterodinuclear nickel(ii)‒iron(ii) azadithiolates as structural and functional models for the active site of [NiFe]-hydrogenases
• Authors of publication: Song, Li-Cheng; Liu, Bei-Bei; Liu, Wen-Bo; Tan, Zheng-Lei
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 53
• Pages of publication: 32069 - 32077
• a: 10.113 ± 0.002 Å
• b: 12.365 ± 0.003 Å
• c: 18.383 ± 0.004 Å
• α: 75.55 ± 0.03°
• β: 87.96 ± 0.03°
• γ: 77.76 ± 0.03°
• Cell volume: 2175.1 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 11
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1575
• 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