Information card for entry 7034255

Structure parameters

• Formula: C23 H23 Br2 N3 Ni2 O6 S
• Calculated formula: C23 H23 Br2 N3 Ni2 O6 S
• SMILES: [Ni]1234[O]5[Ni]67([O]=Cc8c(c(cc(Br)c8)C[N]1(C)CC[N]2(C)Cc1c5c(cc(Br)c1)C=[O]7)[O]36)([O]=C(C)O4)N=C=S
• 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: 21.9768 ± 0.0003 Å
• b: 9.7423 ± 0.001 Å
• c: 24.826 ± 0.004 Å
• α: 90°
• β: 95.237 ± 0.002°
• γ: 90°
• Cell volume: 5293.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No