Information card for entry 7034416

Structure parameters

• Formula: C60.5 H53 Cl3 Ir4 Mo O8 P2
• Calculated formula: C60.5 H53 Cl3 Ir4 Mo O8 P2
• SMILES: [Ir]12345([Ir]678([Ir]9%10%11%12%13%141([Mo]1%15%16%17%1837([Ir]26([P](c2ccccc2)(c2ccccc2)c2ccccc2)(C%18=O)(C5=O)C#[O])([cH]2[cH]%17[cH]%16[cH]%15[cH]12)([C]4%13=O)[C]8%14=O)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl
• Title of publication: Phosphine, isocyanide, and alkyne reactivity at pentanuclear molybdenum/tungsten-iridium clusters.
• Authors of publication: Simpson, Peter V.; Randles, Michael D.; Gupta, Vivek; Fu, Junhong; Moxey, Graeme J.; Schwich, Torsten; Morshedi, Mahbod; Cifuentes, Marie P.; Humphrey, Mark G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7292 - 7304
• a: 20.3569 ± 0.0003 Å
• b: 13.2942 ± 0.0001 Å
• c: 43.3524 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11732.4 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No