Information card for entry 4334309

Structure parameters

• Formula: C21 H11 F3 N5 Ni S4
• Calculated formula: C21 H11 F3 N5 Ni S4
• Title of publication: Disorder-Order Transformation and Significant Dislocation Motion Cooperating with a Surprisingly Large Hysteretic Magnetic Transition in a Nickel-Bisdithiolene Spin System
• Authors of publication: Hai-Bao Duan; Xuan-Rong Chen; Hao Yang; Xiao-Ming Ren; Fang Xuan; Shi-Ming Zhou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3870 - 3877
• a: 8.3497 ± 0.0013 Å
• b: 11.6251 ± 0.0019 Å
• c: 13.813 ± 0.002 Å
• α: 71.189 ± 0.003°
• β: 75.117 ± 0.003°
• γ: 77.007 ± 0.003°
• Cell volume: 1211.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No