Information card for entry 7029767

Structure parameters

• Formula: C61 H62 Cl8 Cu4 N32 O38
• Calculated formula: C61 H48 Cl8 Cu4 N32 O38
• SMILES: [Cu]1234[n]5[n]6[Cu]78([n]9ccccc9c9n[nH]c([n]79)Cc6[nH]c5c5[n]1cccc5)[n]1[n]5[Cu]67([n]9ccccc9c9[n]6[n]6[Cu]%10%11([n]%12c([nH]nc%12c%12[n]%10cccc%12)Cc6[nH]9)[n]6ccccc6c6[n]%11[n]2c([nH]6)Cc2[nH]nc([n]32)c2[n]4cccc2)[n]2ccccc2c2n[nH]c([n]72)Cc5[nH]c1c1[n]8cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.OC
• Title of publication: Versatile coordination modes of bis[5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes in Cu(ii) complexes.
• Authors of publication: Gusev, Alexey N; Nemec, Ivan; Herchel, Radovan; Bayjyyev, Eziz; Nyshchimenko, Galyna A; Alexandrov, Grigory G; Eremenko, Igor L; Trávníček, Zdeněk; Hasegawa, Miki; Linert, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7153 - 7165
• a: 17.7867 ± 0.0013 Å
• b: 26.4574 ± 0.0018 Å
• c: 19.756 ± 0.0013 Å
• α: 90°
• β: 98.558 ± 0.001°
• γ: 90°
• Cell volume: 9193.5 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1392
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No