Information card for entry 4336225

Structure parameters

• Formula: C28 H23 Ir3 Mo2 O9
• Calculated formula: C28 H23 Ir3 Mo2 O9
• SMILES: [Ir]1234([Ir]567([Ir]89%10%11%121([Mo]1%13%14%1525([Mo]25%16%1736([cH]3[cH]2[cH]5[cH]%16[cH]%173)(C4=O)C#[O])([cH]2[cH]1[cH]%13[cH]%14[cH]%152)(C#[O])C%12=O)([cH]1[c]8([c]9([c]%10([c]%111C)C)C)C)C7=O)(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Syntheses of Pentanuclear Group 6 Iridium Clusters by Core Expansion of Tetranuclear Clusters with Ir(CO)2(η5-C5Me4R) (R = H, Me)
• Authors of publication: Michael D. Randles; Peter V. Simpson; Vivek Gupta; Junhong Fu; Graeme J. Moxey; Torsten Schwich; Alan L. Criddle; Simon Petrie; Jonathan G. MacLellan; Stuart R. Batten; Robert Stranger; Marie P. Cifuentes; Mark G. Humphrey
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11256 - 11268
• a: 10.0292 ± 0.0011 Å
• b: 20.408 ± 0.002 Å
• c: 13.8617 ± 0.0016 Å
• α: 90°
• β: 93.595 ± 0.004°
• γ: 90°
• Cell volume: 2831.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No