Information card for entry 2020435

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>') zinc(II)] dinitrate
• Formula: C36 H36 N16 O14 S2 Zn2
• Calculated formula: C36 H36 N16 O14 S2 Zn2
• SMILES: [n]12c3ccccc3ccc1c1[n]3[Zn]42([OH]C)(ON(=[O]4)=O)[n]2ccc(CSc4n[n]5c(c6[n](c7ccccc7cc6)[Zn]65([OH]C)(ON(=[O]6)=O)[n]5ccc(CSc(n3)n1N)cc5)n4N)cc2.O=N(=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: 10.0414 ± 0.0005 Å
• b: 14.4893 ± 0.0007 Å
• c: 15.6001 ± 0.0008 Å
• α: 88.257 ± 0.004°
• β: 81.614 ± 0.004°
• γ: 80.184 ± 0.004°
• Cell volume: 2212.53 ± 0.19 ų
• Cell temperature: 100.1 ± 0.5 K
• Ambient diffraction temperature: 100.1 ± 0.5 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: 0.0497
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes