Information card for entry 1564953

Structure parameters

• Common name: {[CuI(14-S~4~)(MeCN)PF6]}n
• Formula: C12 H23 Cu F6 N P S4
• Calculated formula: C12 H23 Cu F6 N P S4
• Title of publication: Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.
• Authors of publication: Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried
• Journal of publication: Faraday discussions
• Year of publication: 2022
• Journal volume: 234
• Journal issue: 0
• Pages of publication: 70 - 85
• a: 8.9013 ± 0.0013 Å
• b: 10.1583 ± 0.0015 Å
• c: 12.8933 ± 0.0018 Å
• α: 71.697 ± 0.005°
• β: 70.925 ± 0.005°
• γ: 67.975 ± 0.005°
• Cell volume: 996.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No