Information card for entry 4332316

Structure parameters

• Formula: C15 H25 I2 N3 Ni O S2
• Calculated formula: C15 H25 I2 N3 Ni O S2
• SMILES: [I-].[I-].[Ni]123([S]4CCC[NH]3CCC[S]1Cc1[n]2c(C4)ccc1)([OH2])[N]#CC
• 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: 17.802 ± 0.004 Å
• b: 8.0784 ± 0.0017 Å
• c: 15.504 ± 0.003 Å
• α: 90°
• β: 108.659 ± 0.004°
• γ: 90°
• Cell volume: 2112.5 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No