Information card for entry 4332317

Structure parameters

• Formula: C14 H24 I2 N2 Ni O S2
• Calculated formula: C14 H24 I2 N2 Ni O S2
• SMILES: [I-].I[Ni]123([S]4Cc5[n]2c(C[S]1CCC[NH]3CCC4)ccc5)[OH]C
• 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: 16.157 ± 0.003 Å
• b: 8.3122 ± 0.0018 Å
• c: 16.212 ± 0.003 Å
• α: 90°
• β: 117.014 ± 0.003°
• γ: 90°
• Cell volume: 1939.7 ± 0.7 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: 0.0217
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No