Information card for entry 4301815

Structure parameters

• Formula: C56 H52 Au2 Mn2 N4 O4 S20
• Calculated formula: C56 H52 Au2 Mn2 N4 O4 S20
• SMILES: c12c(cc(C)cc2)C=[N]2[Mn]3(O1)(Oc1ccc(cc1C=[N]3C(C)(C2(C)C)C)C)[S]=C1SC2S[Au]3(SC4SC(=S)SC=4S3)SC=2S1
• Title of publication: [MIII(dmit)2]‒Coordinated MnIIISalen-Type Dimers (MIII= NiIII, AuIII; dmit2-= 1,3-Dithiol-2-thione-4,5-dithiolate): Design of Single-Component Conducting Single-Molecule Magnet-Based Materials
• Authors of publication: Hiroki Hiraga; Hitoshi Miyasaka; Rodolphe Clérac; Marc Fourmigué; Masahiro Yamashita
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2887 - 2898
• a: 8.7142 ± 0.0011 Å
• b: 13.1811 ± 0.0015 Å
• c: 15.1939 ± 0.0019 Å
• α: 73.934 ± 0.003°
• β: 78.494 ± 0.003°
• γ: 78.06 ± 0.003°
• Cell volume: 1621.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No