Information card for entry 2014878

Structure parameters

• Chemical name: bis[μ-5-sulfosalicylato(3-)]bis[(di-2-pyridylamine)copper(II)] bis[bis(di-2-pyridylamine)copper(I)] dihydrate
• Formula: C74 H64 Cu4 N18 O14 S2
• Calculated formula: C74 H64 Cu4 N18 O14 S2
• SMILES: c12Nc3cccc[n]3[Cu]34([n]2cccc1)OC(=O)c1c([O]3[Cu]23([n]5ccccc5Nc5cccc[n]25)OC(=O)c2c([O]43)ccc(S(=O)(=O)[O-])c2)ccc(S(=O)(=O)[O-])c1.[n]12c(cccc1)Nc1[n]([Cu]32[n]2c(Nc4[n]3cccc4)cccc2)cccc1.O.[n]12ccccc1Nc1[n](cccc1)[Cu]12[n]2ccccc2Nc2[n]1cccc2.O
• Title of publication: A mixed-valence Cu^II^/Cu^I^ anion‒cation complex: bis[μ-5-sulfosalicylato(3‒)]bis[(di-2-pyridylamine)copper(II)] bis[bis(di-2-pyridylamine)copper(I)] dihydrate
• Authors of publication: Fan, Sai-Rong; Cai, Guo-Qiang; Zhu, Long-Guan; Xiao, Hong-Ping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: m177 - m179
• a: 7.258 ± 0.002 Å
• b: 14.422 ± 0.004 Å
• c: 18.312 ± 0.005 Å
• α: 82.428 ± 0.004°
• β: 80.697 ± 0.004°
• γ: 86.409 ± 0.004°
• Cell volume: 1873.4 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes