Information card for entry 7056587

Structure parameters

• Formula: C53 H84 Cl N17 Ni4 O15
• Calculated formula: C52 H80 Cl N17 Ni4 O14
• SMILES: [Ni]123([O]4[Ni]56(Oc7c(OC)cccc7C=[N]6CCC[N]5(C)C)([N]1=N#N)[O](c1c4c(C=[N]3CCC[N]2(C)C)ccc1)C)([OH2])N=N#[N][Ni]123([O]4[Ni]56(Oc7c(OC)cccc7C=[N]6CCC[N]5(C)C)([O](c5cccc(C=[N]1CCC[N]2(C)C)c45)C)[N]3=N#N)[OH2].Cl(=O)(=O)(=O)[O-]
• Title of publication: Both end-on and end-to-end azide bridged tetranuclear ferromagnetic nickel(II) Schiff base complex
• Authors of publication: Chattopadhyay, Shouvik; Bhattacharyya, Anik; Das, Mithun; Bauza, Antonio; Herrero, Santiago; González-Prieto, Rodrigo; Frontera, Antonio
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 13585 - 13592
• a: 11.494 ± 0.007 Å
• b: 21.318 ± 0.003 Å
• c: 14.593 ± 0.005 Å
• α: 90°
• β: 111.24 ± 0.04°
• γ: 90°
• Cell volume: 3333 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No