Information card for entry 4345253

Structure parameters

• Common name: (Ph4P)2[Cp(SPh)4]
• Formula: C72 H60 Co P2 S4
• Calculated formula: C72 H60 Co P2 S4
• SMILES: [Co](Sc1ccccc1)(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4](2-) Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations.
• Authors of publication: Suturina, Elizaveta A.; Nehrkorn, Joscha; Zadrozny, Joseph M.; Liu, Junjie; Atanasov, Mihail; Weyhermüller, Thomas; Maganas, Dimitrios; Hill, Stephen; Schnegg, Alexander; Bill, Eckhard; Long, Jeffrey R.; Neese, Frank
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 3102 - 3118
• a: 17.378 Å
• b: 13.673 Å
• c: 24.615 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5848.75 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No