Information card for entry 4302718

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: 9.538 ± 0.001 Å
• b: 15.125 ± 0.001 Å
• c: 15.725 ± 0.001 Å
• α: 99.109 ± 0.003°
• β: 102.214 ± 0.003°
• γ: 98.632 ± 0.004°
• Cell volume: 2149.2 ± 0.3 ų
• Cell temperature: 26 ± 1 K
• Ambient diffraction temperature: 26 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.5646 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No