Information card for entry 4301812

Structure parameters

• Formula: C56 H52 Mn2 N4 Ni2 O8 S20
• Calculated formula: C56 H52 Mn2 N4 Ni2 O8 S20
• SMILES: [Mn]1234[O](c5ccc(cc5C=[N]1C(C)(C)C(C)(C)[N]2=Cc1cc(ccc1O3)OC)OC)[Mn]123[O]4c4ccc(cc4C=[N]1C(C)(C)C(C)(C)[N]2=Cc1cc(ccc1O3)OC)OC.S1C2SC(=S)SC=2S[Ni]21SC1SC(=S)SC=1S2.S1C2SC(=S)SC=2S[Ni]21SC1SC(=S)SC=1S2
• 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: 8.671 ± 0.002 Å
• b: 13.178 ± 0.003 Å
• c: 15.701 ± 0.004 Å
• α: 75.125 ± 0.006°
• β: 74.769 ± 0.005°
• γ: 79.107 ± 0.006°
• Cell volume: 1658.8 ± 0.7 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: 0.0697
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No