Information card for entry 2108768

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[thiocyanatonickel(II)]
• Formula: C34 H32 N8 Ni2 O8 S2
• Calculated formula: C34 H32 N8 Ni2 O8 S2
• SMILES: c1cccc2C=[N]3OCCO[N]4=Cc5c([O]6[Ni]34([n]12)(N=C=S)[O]1c2c(C=[N]3OCCO[N]4=Cc7cccc[n]7[Ni]6134N=C=S)cccc2OC)c(OC)ccc5
• 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: 9.9403 ± 0.0003 Å
• b: 11.5796 ± 0.0003 Å
• c: 16.0806 ± 0.0005 Å
• α: 90°
• β: 101.178 ± 0.001°
• γ: 90°
• Cell volume: 1815.84 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes