Information card for entry 7011585

Structure parameters

• Formula: C20 H10 Br F N5 Ni S4
• Calculated formula: C20 H10 Br F N5 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.Brc1cc(F)c(C[n+]2ccccc2)cc1
• Title of publication: Synthesis, crystal structure and magnetic properties of a novel one-dimensional nickel(iii) chain complex showing ferromagnetic ordering at low temperature
• Authors of publication: Xie, Jingli; Ren, Xiaoming; Song, You; Zou, Yang; Meng, Qingjin
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 2868
• a: 11.989 ± 0.002 Å
• b: 26.363 ± 0.005 Å
• c: 7.486 ± 0.0015 Å
• α: 90°
• β: 101.63 ± 0.03°
• γ: 90°
• Cell volume: 2317.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.3529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No