Information card for entry 7059792

Structure parameters

• Formula: C13 H26 I4 N2 Ni S2
• Calculated formula: C13 H26 I4 N2 Ni S2
• Title of publication: Two heterodinuclear NiFe-based sulfenate complexes mimicking an S-oxygenated intermediate of an O2-tolerant [NiFe]-H2ase: synthesis, structures, and reactivity
• Authors of publication: Song, Li-Cheng; Chen, Wei; Feng, Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14015 - 14023
• a: 14.938 ± 0.003 Å
• b: 19.323 ± 0.004 Å
• c: 8.082 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2332.8 ± 0.8 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No