Information card for entry 7033437

Structure parameters

• Formula: C36 H16 F4 Mn4 O12 S4
• Calculated formula: C36 H16 F4 Mn4 O12 S4
• SMILES: [Mn]12(S3(c4ccc(F)cc4)[Mn]4(S1(c1ccc(F)cc1)[Mn]1(S4([Mn]3(C#[O])(C#[O])(C#[O])S21c1ccc(F)cc1)c1ccc(F)cc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Carbon monoxide release properties and molecular structures of phenylthiolatomanganese(i) carbonyl complexes of the type [(OC)4Mn(μ-S-aryl)]2.
• Authors of publication: Mede, Ralf; Lorett-Velásquez, Vaneza Paola; Klein, Moritz; Görls, Helmar; Schmitt, Michael; Gessner, Guido; Heinemann, Stefan H.; Popp, Jürgen; Westerhausen, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3020 - 3033
• a: 19.6504 ± 0.0002 Å
• b: 19.5146 ± 0.0003 Å
• c: 20.7347 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7951.13 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No