Information card for entry 7010390

Structure parameters

• Formula: C84 H72 Cl2 Co2 O4 P4 Ru Si
• Calculated formula: C84 H72 Cl2 Co2 O4 P4 Ru Si
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#Cc5ccc([C]67[Co]89([Co]6([P](C[P]8(c6ccccc6)c6ccccc6)(c6ccccc6)c6ccccc6)([C]=79[Si](C)(C)C)(C#[O])C#[O])(C#[O])C#[O])cc5)[cH]5[cH]1[cH]2[cH]3[cH]45.C(Cl)Cl
• Title of publication: Structural and electronic variations in cobalt‒alkyne clusters †
• Authors of publication: Snaith, Tom J.; Low, Paul J.; Rousseau, Roger; Puschmann, Horst; Howard, Judith A. K.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 3
• Pages of publication: 292
• a: 19.4088 ± 0.0009 Å
• b: 19.2738 ± 0.0009 Å
• c: 20.0688 ± 0.001 Å
• α: 90°
• β: 97.39 ± 0.001°
• γ: 90°
• Cell volume: 7445 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No