Information card for entry 7034253

Structure parameters

• Formula: C20 H26 Br2 N4 Ni O12
• Calculated formula: C20 H26 Br2 N4 Ni O12
• SMILES: [Ni]123([O]=Cc4c(c(cc(Br)c4)C[NH+](C)CC[NH+](C)Cc4c(c(cc(Br)c4)C=[O]3)O2)O1)(ON(=O)=O)[OH2].N(=O)(=O)[O-].O
• Title of publication: An experimental and theoretical magneto-structural study of polynuclear Ni(II) complexes assembled from a versatile bis(salicylaldehyde)diamine polytopic ligand.
• Authors of publication: Oyarzabal, Itziar; Ruiz, José; Mota, Antonio J.; Rodríguez-Diéguez, Antonio; Seco, José M; Colacio, Enrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6825 - 6838
• a: 12.3321 ± 0.0006 Å
• b: 9.5827 ± 0.0004 Å
• c: 21.5074 ± 0.0009 Å
• α: 90°
• β: 94.157 ± 0.004°
• γ: 90°
• Cell volume: 2534.95 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No