Information card for entry 7031695

Structure parameters

• Formula: C93 H142 N20 Na2 Ni4 O21
• Calculated formula: C89 H126 N20 Na2 Ni4 O17
• SMILES: c12c(cc(C)cc2OC)C[N]2(CC[N]3([Ni]452([O]1[Ni]126([OH]c7c(cc(C)cc7C[N]2(C)CC[N]6(C)Cc2c([O]41)c(OC)cc(C)c2)OC)[N]5=N#N)[OH]c1c(C3)cc(cc1OC)C)C)C.c12c3cc(cc1C[N]1(CC[N]4([Ni]561([N]1(=N#N)[Ni]789%10[O]%11[Na]([O]25)([O]3C)([O](C)c2c%11c(cc(C)c2)C[N]8(C)CC[N]9(C)Cc2c([O]3%10)c([O]5C)cc(C)c2)([N]67=N#N)[OH]C)[O]2c6c(C4)cc(cc6[O]([Na]1235N=N#N)C)C)C)C)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: 39.938 ± 0.007 Å
• b: 19.592 ± 0.003 Å
• c: 13.763 ± 0.002 Å
• α: 90°
• β: 109.256 ± 0.002°
• γ: 90°
• Cell volume: 10167 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No