Information card for entry 2021553

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}] bis(perchlorate) monohydrate]
• Formula: C26 H26 Cl2 Cu N12 O9 S2
• Calculated formula: C26 H26 Cl2 Cu N12 O9 S2
• SMILES: [Cu]123([n]4ccccc4c4[n]1nc(n4N)SCc1ccncc1)([n]1ccccc1Sc1nnc(n1N)Cc1ccncc1)[n]1ccccc1c1[n]2nc(n1N)SCc1cc[n](cc1)[Cu]1[n]2ccccc2c2[n]1nc(n2N)SCc1cc[n]3cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=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: 9.6589 ± 0.0003 Å
• b: 23.1463 ± 0.0005 Å
• c: 15.5643 ± 0.0004 Å
• α: 90°
• β: 104.305 ± 0.003°
• γ: 90°
• Cell volume: 3371.79 ± 0.16 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes