Information card for entry 4301814

Structure parameters

• Formula: C56 H52 Mn2 N4 Ni2 O4 S20
• Calculated formula: C56 H52 Mn2 N4 Ni2 O4 S20
• SMILES: [Mn]1234([S]=C5SC6=C(S[Ni]7(S6)SC6SC(=S)SC=6S7)S5)Oc5ccc(C)cc5C=[N]1C(C)(C)C(C)(C)[N]2=Cc1cc(C)ccc1[O]3[Mn]123([S]=C5SC6=C(S[Ni]7(S6)SC6SC(=S)SC=6S7)S5)Oc5ccc(C)cc5C=[N]1C(C)(C)C(C)(C)[N]2=Cc1cc(C)ccc1[O]34
• 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: 8.658 ± 0.0008 Å
• b: 13.1671 ± 0.0011 Å
• c: 15.1286 ± 0.0013 Å
• α: 74.047 ± 0.002°
• β: 78.74 ± 0.002°
• γ: 78.576 ± 0.002°
• Cell volume: 1607.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No