Information card for entry 2021690

Structure parameters

• Chemical name: Poly[[hexathiocyanatotetrakis{μ~3~-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}tricadmium(II)] 3.5-hydrate]
• Formula: C78 H91 Cd3 N42 O3.5 S6
• Calculated formula: C78 H91 Cd3 N42 O3.5 S6
• Title of publication: Synthesis, crystal structure and biological properties of Cd and Zn coordination polymers based on a flexible tripodal ligand
• Authors of publication: Wang, Xia; Ling, Ning; Li, Hanbing; Xiao, Xiaohe; Zhang, Yawen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 24.1578 ± 0.0003 Å
• b: 16.1342 ± 0.0003 Å
• c: 24.0155 ± 0.0004 Å
• α: 90°
• β: 90.4848 ± 0.0012°
• γ: 90°
• Cell volume: 9360.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes