Information card for entry 4332315

Structure parameters

• Formula: C13 H20 B F5 N2 Ni S2
• Calculated formula: C13 H20 B F5 N2 Ni S2
• Title of publication: Structural and Magnetic Properties of a Complete Halide Series of NiIIComplexes with a Pyridine-Containing 14-Membered Macrocycle
• Authors of publication: Tamayo, Abel; Escriche, Lluis; Lodeiro, Carlos; Ribas-Ariño, Jordi; Ribas, Joan; Covelo, Berta; Casabó, Jaume
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 7621 - 7627
• a: 9.386 ± 0.002 Å
• b: 9.759 ± 0.002 Å
• c: 18.572 ± 0.004 Å
• α: 90°
• β: 93.099 ± 0.004°
• γ: 90°
• Cell volume: 1698.7 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No