Information card for entry 7716831

Structure parameters

• Formula: C84 H84 Ni6 S12
• Calculated formula: C84 H84 Ni6 S12
• Title of publication: Selective synthesis of the missing tiara-like Ni10, Ni5 and Ni6 thiolates by the C-S bond cleavage of bis(thioether) molecules with DFT study
• Authors of publication: Debnath, Suparno; Mani, Ganesan; Giri, Sandip
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 18.8191 ± 0.0008 Å
• b: 18.8191 ± 0.0008 Å
• c: 23.116 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8186.7 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No