Information card for entry 2105925

Structure parameters

• Formula: C6 H12 I2 Pd S3
• Calculated formula: C6 H12 I2 Pd S3
• SMILES: C1[S]2CC[S]([Pd]2(I)I)CCSC1
• Title of publication: High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes
• Authors of publication: Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 469 - 486
• a: 7.0427 ± 0.0012 Å
• b: 11.532 ± 0.004 Å
• c: 12.22 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 992.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 6600000 kPa
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes