Information card for entry 4071537

Structure parameters

• Formula: C99 H210 Mn2 Na O9 S7 Si6
• Calculated formula: C99 H210 Mn2 Na O9 S6.97 Si6
• SMILES: C(#[O])[Mn]12([S]([Mn](S[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([S]1[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[S]2[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].C(C)(C)(C)[Si](SSS[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Mixed-Valence Manganese Carbonyl Complexes with Supersilyl Thiolate Ligands: [(OC)4Mn(μ-SSitBu3)2Mn(THF)X] (X = Br, SSitBu3) and Na(THF)6[(OC)3Mn(μ-SSitBu3)3MnSSitBu3]
• Authors of publication: Kückmann, Theresa I.; Schödel, Frauke; Sänger, Inge; Bolte, Michael; Wagner, Matthias; Lerner, Hans-Wolfram
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3272
• a: 14.638 ± 0.0005 Å
• b: 14.638 ± 0.0005 Å
• c: 101.57 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18847.8 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1766
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.2847
• Weighted residual factors for all reflections included in the refinement: 0.3175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No