Information card for entry 7716829

Structure parameters

• Formula: C123 H106 Cl6 Ni10 S20
• Calculated formula: C123 H106 Cl6 Ni10 S20
• 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: 14.58 ± 0.001 Å
• b: 15.8532 ± 0.001 Å
• c: 15.9538 ± 0.001 Å
• α: 64.536 ± 0.002°
• β: 81.865 ± 0.002°
• γ: 70.873 ± 0.002°
• Cell volume: 3145.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No