Information card for entry 2016029

Structure parameters

• Common name: κ^3^-(^tBu^PCPIrH)-(μ~2~Cl)~2~-η^4^-Ir(COD)
• Chemical name: [2,6-bis(di-tert-butylphosphino)phenyl-1κ^3^P,C^1^,P']di-μ-chlorido- 1:2κ^4^Cl:Cl-(2η^4^-cycloocta-2,5-diene)diiridium(I,III) hexane hemisolvate
• Formula: C35 H63 Cl2 Ir2 P2
• Calculated formula: C35 H63 Cl2 Ir2 P2
• SMILES: c12c3cccc1C[P]([IrH]12([P](C3)(C(C)(C)C)C(C)(C)C)[Cl][Ir]234([CH]5=[CH]2CC[CH]3=[CH]4CC5)[Cl]1)(C(C)(C)C)C(C)(C)C.C(CCC)CC
• Title of publication: A mixed-valence chloride-bridged (pincer)Ir^III^‒(diene)Ir^I^ complex
• Authors of publication: Pelczar, Elizabeth M.; Emge, Thomas J.; Goldman, Alan S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m323 - m326
• a: 14.8424 ± 0.0007 Å
• b: 11.6735 ± 0.0005 Å
• c: 22.0589 ± 0.001 Å
• α: 90°
• β: 99.416 ± 0.001°
• γ: 90°
• Cell volume: 3770.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes