Information card for entry 2108769

Structure parameters

• Chemical name: Bis{μ-2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[azidonickel(II)]
• Formula: C32 H32 N12 Ni2 O8
• Calculated formula: C32 H32 N12 Ni2 O8
• SMILES: c12cccc[n]2[Ni]234([N](=C1)OCCO[N]2=Cc1c([O]3[Ni]235([n]6c(cccc6)C=[N]2OCCO[N]3=Cc2c([O]45)c(OC)ccc2)N=N#N)c(OC)ccc1)N=N#N
• Title of publication: A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis
• Authors of publication: Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 168 - 181
• a: 11.6387 ± 0.0004 Å
• b: 10.0171 ± 0.0004 Å
• c: 14.794 ± 0.0006 Å
• α: 90°
• β: 96.348 ± 0.002°
• γ: 90°
• Cell volume: 1714.2 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes