Information card for entry 7034257

Structure parameters

• Formula: C48 H72 Br4 N4 Ni4 O22
• Calculated formula: C46 H52 Br4 N4 Ni4 O14
• SMILES: C1c2cc(Br)cc3c2[O]2[Ni]456([O]=1)[O]1(C)[Ni]789%10[N](Cc%11c%12[O]9[Ni]91([O]=Cc%12cc(c%11)Br)([O]6(C)[Ni]162([N](C3)(C)CC[N]1(C)Cc1c([O]96)c(cc(Br)c1)C=O)[O]=C(O4)C)[O]=C(C)O8)(C)CC[N]7(C)Cc1c([O]5%10)c(cc(Br)c1)C=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: 11.7285 ± 0.001 Å
• b: 12.3966 ± 0.0013 Å
• c: 12.6195 ± 0.0015 Å
• α: 89.018 ± 0.009°
• β: 70.217 ± 0.009°
• γ: 64.859 ± 0.009°
• Cell volume: 1545.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No