Information card for entry 4302714

Structure parameters

• Formula: C12 H20 I Ni2 S8
• Calculated formula: C12 H20 I Ni2 S8
• Title of publication: Syntheses, Structures and Solid-State Properties of MMX Mixed-Valence Chains, [NiII/III2(RCS2)4I]∞(R = Et,n-Pr andn-Bu): Evidence of a Spin-Peierls Transition
• Authors of publication: Minoru Mitsumi; Yuji Yoshida; Akihisa Kohyama; Yasutaka Kitagawa; Yoshiki Ozawa; Mototada Kobayashi; Koshiro Toriumi; Makoto Tadokoro; Naoshi Ikeda; Mitsutaka Okumura; Mohamedally Kurmoo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6680 - 6691
• a: 17.274 ± 0.003 Å
• b: 8.3751 ± 0.0014 Å
• c: 16.745 ± 0.003 Å
• α: 90°
• β: 114.459 ± 0.003°
• γ: 90°
• Cell volume: 2205.1 ± 0.7 ų
• Cell temperature: 292 ± 1 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No