Information card for entry 4002006

Structure parameters

• Formula: C32 H48 N Ni S8 Se4
• Calculated formula: C32 H48 N Ni S8 Se4
• SMILES: CC1=C(C)[Se]C([Se]1)=C1SC2=C(S1)S[Ni]1(S2)SC2=C(S1)SC(S2)=C1[Se]C(=C([Se]1)C)C.CCCC[N+](CCCC)(CCCC)CCCC
• Title of publication: (nBu4N)[Ni(dmstfdt)2]: A Planar Nickel Coordination Complex with an Extended-TTF Ligand Exhibiting Metallic Conduction, Metal‒Insulator Transition, and Weak Ferromagnetism
• Authors of publication: Fujiwara, Emiko; Yamamoto, Kimiko; Shimamura, Mina; Zhou, Biao; Kobayashi, Akiko; Takahashi, Kazuyuki; Okano, Yoshinori; Cui, Hengbo; Kobayashi, Hayao
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 553
• a: 19.879 ± 0.011 Å
• b: 17.167 ± 0.008 Å
• c: 25.55 ± 0.01 Å
• α: 90°
• β: 112.315 ± 0.003°
• γ: 90°
• Cell volume: 8066 ± 7 ų
• Cell temperature: 90.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.344
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No