Information card for entry 7059789

Structure parameters

• Formula: C14 H29 Cl2 N2 Ni O1.5 S2
• Calculated formula: C14 H29 Cl2 N2 Ni O1.5 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: 24.079 ± 0.005 Å
• b: 14.047 ± 0.003 Å
• c: 12.304 ± 0.003 Å
• α: 90°
• β: 105.83 ± 0.03°
• γ: 90°
• Cell volume: 4003.8 ± 1.7 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No