Information card for entry 7034760

Structure parameters

• Formula: C50 H50 Cl2 Cu2 N12 Ni O16
• Calculated formula: C50 H50 Cl2 Cu2 N12 Ni O16
• SMILES: c12c3cccc[n]3[Cu]3([n]1cccc2)([n]1n(Cc2c4[O]3[Ni]35[N](=Cc4cc(c2)C)CC[N]3=Cc2cc(cc3c2[O]5[Cu]2([n]4c(c5cccc[n]25)cccc4)([n]2n(c(cc2C)C)C3)ON(=O)=O)C)c(cc1C)C)ON(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Novel Cu(II)-M(II)-Cu(II) (M = Cu or Ni) trinuclear and [NaCu] hexanuclear complexes assembled by bi-compartmental ligands: syntheses, structures, magnetic and catalytic studies.
• Authors of publication: Biswas, Surajit; Dutta, Arpan; Dolai, Malay; Bhowmick, Indrani; Rouzières, Mathieu; Clérac, Rodolphe; Panja, Anangamohan; Ali, Mahammad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9426 - 9438
• a: 14.7716 ± 0.0002 Å
• b: 9.4644 ± 0.0001 Å
• c: 19.5306 ± 0.0002 Å
• α: 90°
• β: 97.53 ± 0.001°
• γ: 90°
• Cell volume: 2706.92 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No