Information card for entry 7031697

Structure parameters

• Formula: C54 H90 N16 Na2 Ni4 O18
• Calculated formula: C52 H82 N16 Na2 Ni4 O16
• SMILES: c12c([O]3C)cc(C)cc1C[N]1(C)CC[N]4(C)[Ni]561([O]2[Na]31([OH]C)[OH]C)[N](=N#N)[Ni]23([O]6c6c(C4)cc(cc6[O]3C)C)([O]=C([O]51)C)[N](=N#N)[Ni]134([N]2=N#N)[N](=N#N)[Ni]256([O]7C(C)=[O]4)[N](C)(CC[N]2(C)Cc2cc(C)cc([O]1C)c2[O]35)Cc1c([O]62)c(cc(c1)C)[O](C)[Na]72([OH]C)[OH]C
• Title of publication: Anion controlled structural and magnetic diversity in unusual mixed-bridged polynuclear Ni(II) complexes with a versatile bis(2-methoxy phenol)diamine hexadentate ligand. An experimental and theoretical magneto-structural study.
• Authors of publication: Botana, Luis; Ruiz, José; Mota, Antonio J.; Rodríguez-Diéguez, Antonio; Seco, José M; Oyarzabal, Itziar; Colacio, Enrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 36
• Pages of publication: 13509 - 13524
• a: 11.4753 ± 0.0007 Å
• b: 11.5055 ± 0.0009 Å
• c: 14.3852 ± 0.0015 Å
• α: 72.546 ± 0.008°
• β: 86.577 ± 0.007°
• γ: 80.135 ± 0.006°
• Cell volume: 1785 ± 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: 0.0825
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No