Information card for entry 7034256

Structure parameters

• Formula: C50 H61 Br4 N11 Ni3 O17
• Calculated formula: C48 H58 Br4 N10 Ni3 O17
• SMILES: [Ni]1234([N](Cc5c6c(C=[O][Ni]78([O]26)([O]=Cc2c6c(cc(Br)c2)C[N]2([Ni]9([N](CC2)(C)Cc2c(c(cc(Br)c2)C=O)O9)([O]76)([OH2]8)[OH2])C)[OH2]4)cc(Br)c5)(C)CC[N]1(C)Cc1c(c(cc(Br)c1)C=O)O3)[N]#CC.N(=O)(=O)[O-].N(=O)(=O)[O-].C(#N)C.C(#N)C.C(#N)C
• 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: 21.6387 ± 0.0009 Å
• b: 10.6943 ± 0.0012 Å
• c: 27.2254 ± 0.0007 Å
• α: 90°
• β: 111.474 ± 0.002°
• γ: 90°
• Cell volume: 5862.9 ± 0.7 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: 0.0608
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No