Information card for entry 2021554

Structure parameters

• Chemical name: <i>catena</i>-Poly[[copper(II)-bis{μ~2~-4-amino-3-(pyridin-2-yl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazole}] dinitrate methanol disolvate]
• Formula: C28 H32 Cu N14 O8 S2
• Calculated formula: C28 H32 Cu N14 O8 S2
• SMILES: [Cu]12([n]3ccc(CSc4nnc(n4N)c4ncccc4)cc3)([n]3ccccc3c3[n]1nc(n3N)SCc1ccncc1)([n]1ccc(CSc3n[n]4[Cu]5[n]6ccccc6c4n3N)cc1)[n]1ccccc1c1[n]2nc(n1N)SCc1cc[n]5cc1.CO.CO.N(=O)(=O)[O-].N(=O)(=O)[O-].CO.CO.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: The effect of the coordination orientation of N atoms on polymeric structures: synthesis and characterization of one- and two-dimensional Cu^II^ coordination polymers based on 4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole
• Authors of publication: Zhu, Guiying; Lu, Yang; Jin, Guoxia; Ji, Xuan; Ma, Jianping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 443 - 450
• a: 9.5651 ± 0.0005 Å
• b: 12.6688 ± 0.0006 Å
• c: 15.2716 ± 0.0006 Å
• α: 85.727 ± 0.004°
• β: 80.36 ± 0.004°
• γ: 76.734 ± 0.004°
• Cell volume: 1774.51 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0624
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes