Information card for entry 7011244

Structure parameters

• Formula: C45 H49 Cl4 Ga3 O13 Rh6
• Calculated formula: C45 H49 Cl4 Ga3 O13 Rh6
• SMILES: [Rh]12345([Rh]6789([Rh]%10%111([Rh]1%12%137([Rh]726([Rh]3%101([Ga]123647[c]4([c]1([c]2([c]3([c]64C)C)C)C)C)([Ga]1234%11%13[c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(C#[O])C#[O])([Ga]12348%12[c]6([c]1([c]2([c]4([c]36C)C)C)C)C)(C#[O])C#[O])(C#[O])C#[O])([C]59=O)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O].ClCCl.ClCCl
• Title of publication: Unusual selective substitution of triply bridging carbonyl ligands for GaCp* in Rh6(CO)16. Synthesis and structural characterization of the Rh6(μ3-CO)4 −x(μ3-GaCp*)x(CO)12 clusters, x = 1‒4
• Authors of publication: Elena V. Grachova; Peter Jutzi; Beate Neumann; Lars O. Schebaum; Hans-Georg Stammler; Sergey P. Tunik
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 302 - 304
• a: 12.434 ± 0.0001 Å
• b: 17.492 ± 0.0002 Å
• c: 24.978 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5432.6 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No