Information card for entry 4084150

Structure parameters

• Formula: C29 H39 Cl F6 Ir Ni P3 S2
• Calculated formula: C29 H39 Cl F6 Ir Ni P3 S2
• SMILES: [Ir]12345(Cl)([S]6[Ni]78[S]1CC[P@]8(CCC[P@]7(CC6)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Systematic Heterodinuclear Complexes with MM′(μ-meppp) Centers That Tune the Properties of a Nesting Hydride (M = Ni, Pd, Pt; M′ = Rh, Ir; H2meppp =meso-1,3-Bis[(mercaptoethyl)phenylphosphino]propane)
• Authors of publication: Kure, Bunsho; Sano, Mikie; Nakajima, Takayuki; Tanase, Tomoaki
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 3950
• a: 14.9104 ± 0.0005 Å
• b: 20.7073 ± 0.0007 Å
• c: 22.3889 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6912.7 ± 0.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No