Information card for entry 7020471

Structure parameters

• Formula: C36 H60 N4 Ni2 O14
• Calculated formula: C33 H48 N4 Ni2 O11
• SMILES: [Ni]12345[N]6(Cc7c8c(cc(c7)C)[O]([Ni]([O]38)([OH]C)([OH2])([O]=C(c3ccccc3)O4)[O]5c3c(C[N]2(CC[N]1(CC6)C)C)cc(cc3OC)C)C)C.O=N(=O)[O-]
• Title of publication: Rational design of ferromagnetic coupled diphenoxocarboxylate triply bridged dinuclear nickel(ii) complexes: orbital countercomplementarity of the bridging ligands.
• Authors of publication: Ruiz, José; Mota, Antonio J.; Rodríguez-Diéguez, Antonio; Oyarzabal, Itziar; Seco, José M; Colacio, Enrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 47
• Pages of publication: 14265 - 14273
• a: 12.265 ± 0.0005 Å
• b: 26.76 ± 0.0011 Å
• c: 12.319 ± 0.0005 Å
• α: 90°
• β: 109.602 ± 0.001°
• γ: 90°
• Cell volume: 3808.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No