Information card for entry 2021552

Structure parameters

• Chemical name: Poly[[bis{μ~2~-4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole}copper(II)] bis(methanesulfonate) tetrahydrate]
• Formula: C28 H38 Cu N12 O10 S4
• Calculated formula: C28 H38 Cu N12 O10 S4
• 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: 9.1819 ± 0.0004 Å
• b: 18.0782 ± 0.0007 Å
• c: 11.7932 ± 0.0005 Å
• α: 90°
• β: 102.977 ± 0.004°
• γ: 90°
• Cell volume: 1907.58 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0557
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes