Information card for entry 4109629

Structure parameters

• Formula: C44 H46 Cl10 Cu S16 Se8
• Calculated formula: C44 H46 Cl10 Cu S16 Se8
• SMILES: [Se]1C([Se]C(=C1C)C)=C1SC2=C(SCCS2)S1.[Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.[Se]1C([Se]C(=C1C)C)=C1SC2=C(SCCS2)S1.[Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.[Cu](Cl)(Cl)([Cl-])[Cl-].ClC(Cl)CCl.ClC(Cl)CCl
• Title of publication: Metal-Insulator Transition of Charge-Transfer Salts Based on Unsymmetrical Donor DMET and Metal Halide Anions (DMET)4(MCl4)(TCE)2 (M = Mn, Co, Cu, Zn; TCE = 1,1,2-trichloroethane)
• Authors of publication: Hiroshi Ito; Daichi Suzuki; Harutaka Watanabe; Hisaaki Tanaka; Shin-ichi Kuroda; Masamichi Umemiya; Norihito Kobayashi; Makoto Goto; Ken-ichi Sugiura; Hitoshi Miyasaka; Shinya Takaishi; Takashi Kajiwara; Masahiro Yamashita; Eiji Ohmichi; Toshihito Osada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8510 - 8518
• a: 8.919 ± 0.005 Å
• b: 10.512 ± 0.002 Å
• c: 17.912 ± 0.002 Å
• α: 83.21 ± 0.02°
• β: 88.43 ± 0.02°
• γ: 84.81 ± 0.01°
• Cell volume: 1660.5 ± 1 ų
• Cell temperature: 113.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No