Information card for entry 7020473

Structure parameters

• Formula: C28 H46 N6 Ni2 O8
• Calculated formula: C28 H46 N6 Ni2 O8
• SMILES: [Ni]12345[N]6(Cc7c8c(cc(c7)C)[O]([Ni]([O]38)([O]4c3c(C[N]2(CC[N]1(CC6)C)C)cc(cc3OC)C)([O]=C(C)O5)(N=N#N)[OH2])C)C.CO
• 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: 8.2625 ± 0.0006 Å
• b: 9.9065 ± 0.0008 Å
• c: 20.2078 ± 0.0016 Å
• α: 80.774 ± 0.001°
• β: 88.784 ± 0.001°
• γ: 76.493 ± 0.001°
• Cell volume: 1587.3 ± 0.2 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: 0.0391
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No