Information card for entry 7029770

Structure parameters

• Formula: C30 H30 Cl2 Cu3 N16 O13
• Calculated formula: C30 H30 Cl2 Cu3 N16 O13
• SMILES: c1cccc2c3n4[n]5c(Cc6[n]7[Cu]85([n]5n9[Cu]4([n]12)([n]1ccccc1c9nc5Cc1[n]8n2c(n1)c1[n](cccc1)[Cu]12([n]2ccccc2c(n71)n6)[OH2])[OH2])[OH2])n3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• 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: 7.5521 ± 0.0013 Å
• b: 18.127 ± 0.003 Å
• c: 14.725 ± 0.003 Å
• α: 90°
• β: 99.004 ± 0.003°
• γ: 90°
• Cell volume: 1991 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No