Information card for entry 2021664

Structure parameters

• Chemical name: Bis(methanol-κ<i>O</i>)bis(methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl-κ</i>^2^<i>N</i>^1^,<i>N</i>^5^]sulfanyl}acetato)zinc(II)/cadmium(II) hexabromidocadmiate(II)
• Formula: C34 H36 Br6 Cd2.24 N8 O6 S2 Zn0.76
• Calculated formula: C34 H36 Br6 Cd2.242 N8 O6 S2 Zn0.758
• Title of publication: Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis
• Authors of publication: Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 11.498 ± 0.0003 Å
• b: 13.7848 ± 0.0004 Å
• c: 15.0417 ± 0.0004 Å
• α: 90°
• β: 93.466 ± 0.0014°
• γ: 90°
• Cell volume: 2379.71 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes