Information card for entry 2020434

Structure parameters

• Chemical name: Bis{μ-3-[(pyridin-4-ylmethyl)sulfanyl]-5-(quinolin-2-yl)-4<i>H</i>-1,2,4-triazol-4-amine}bis[(methanol-κ<i>O</i>)(nitrato-κ^2^<i>O</i>,<i>O</i>') nickel(II)] dinitrate
• Formula: C36 H36 N16 Ni2 O14 S2
• Calculated formula: C36 H36 N16 Ni2 O14 S2
• SMILES: c12ccccc2ccc2[n]1[Ni]13(ON(=[O]1)=O)([OH]C)[n]1nc(n(N)c21)SCc1cc[n](cc1)[Ni]12([n]4c5ccccc5ccc4c4[n]1nc(n4N)SCc1cc[n]3cc1)(ON(=[O]2)=O)[OH]C.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Synthesis and characterization of two novel bimetallic macrocyclic complexes generated from 1,2,4-triazole-containing semi-rigid ligands and <i>M</i>(NO~3~)~2~ units (<i>M</i> = Ni and Zn)
• Authors of publication: Wu, Xiang-Wen; Yin, Shi; Wu, Wan-Fu; Ma, Jian-Ping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 285 - 290
• a: 9.4131 ± 0.0007 Å
• b: 9.9334 ± 0.0007 Å
• c: 13.0829 ± 0.0006 Å
• α: 77.65 ± 0.005°
• β: 83.824 ± 0.005°
• γ: 70.284 ± 0.006°
• Cell volume: 1124.11 ± 0.13 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes