Information card for entry 2017785

Structure parameters

• Chemical name: tetrakis[μ-3,5-bis(2-pyridyl)-1,2,4-triazolido]bis[3,5-bis(2-pyridyl)- 1,2,4-triazolido]dicopper(I)dicopper(II) dihydrate
• Formula: C72 H52 Cu4 N30 O2
• Calculated formula: C72 H52 Cu4 N30 O2
• SMILES: c12c3cccc[n]3[Cu]34[n]1n1c(c5cccc[n]5[Cu]561(n1c(nnc1c1[n]5cccc1)c1ccccn1)n1c(c5cccc[n]65)[n]5c(c6cccc[n]6[Cu]65[n]5c(c7cccc[n]67)nc6c7cccc[n]7[Cu]78(n56)(n5c(nnc5c5[n]7cccc5)c5ccccn5)n5c(c6cccc[n]86)[n]3c(c3cccc[n]43)n5)n1)n2.O.O
• Title of publication: A mixed-valence chair-like tetranuclear copper(I,II) cluster with three linking modes of the 3,5-bis(2-pyridyl)-1,2,4-triazole ligand
• Authors of publication: Zhai, Quan-Guo; Li, Shu-Ni; Jiang, Yu-Cheng; Hu, Man-Cheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: m249 - m252
• a: 10.5696 ± 0.001 Å
• b: 27.589 ± 0.002 Å
• c: 12.609 ± 0.0014 Å
• α: 90°
• β: 109.039 ± 0.002°
• γ: 90°
• Cell volume: 3475.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes