Information card for entry 7031696

Structure parameters

• Formula: C48 H76 N16 Ni4 O12
• Calculated formula: C46 H68 N16 Ni4 O10
• SMILES: c12c3cc(C)cc1C[N]1(C)CC[N]4(C)[Ni]561(Oc1c(C4)cc(cc1OC)C)[O]2[Ni]12([OH]C)([O]3C)[N](=N#N)[Ni]3478[N](C)(CC[N]3(Cc3cc(cc(OC)c3O7)C)C)Cc3c7c(cc(c3)C)[O](C)[Ni]([N]5=N#N)([N]61=N#N)([N]28=N#N)([O]47)[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: 11.0288 ± 0.0014 Å
• b: 11.4646 ± 0.0015 Å
• c: 13.467 ± 0.003 Å
• α: 112.64 ± 0.002°
• β: 108.893 ± 0.002°
• γ: 97.485 ± 0.002°
• Cell volume: 1422.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No