Information card for entry 4350634

Structure parameters

• Formula: C29 H27 Ir3 Mo2 O11
• Calculated formula: C29 H27 Ir3 Mo2 O11
• SMILES: C([Ir]123([Ir]4567([H]8[Mo]9%10%11%1215(C#[O])(C#[O])([Ir]1378([Mo]357826(C4=O)(C#[O])([c]2([c]3([cH]5[c]8([c]72C)C)C)C)C1=O)(C#[O])C#[O])[c]1([c]%10([cH]%12[c]%11([c]91C)C)C)C)(C#[O])C#[O])C#[O])#[O]
• Title of publication: Mixed-metal cluster chemistry. 29. Core expansion and ligand-driven metal exchange at group 6-iridium clusters.
• Authors of publication: Usher, Alistair J.; Lucas, Nigel T.; Dalton, Gulliver T.; Randles, Michael D.; Viau, Lydie; Humphrey, Mark G.; Petrie, Simon; Stranger, Robert; Willis, Anthony C.; Rae, A. David
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10859 - 10872
• a: 21.52 ± 0.003 Å
• b: 15.621 ± 0.002 Å
• c: 9.805 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3296.1 ± 1.2 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0318
• Goodness-of-fit parameter for all reflections: 1.326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.378
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No