Information card for entry 7211386

Structure parameters

• Chemical name: bis(μ~2~-4-(E)-(4-chlorobenzylidene)amino-4H-1,2,4-triazole)-bis((E)-4-(chlor obenzylidene)amino-4H-1,2,4-triazole)-di-copper(i) diperchlorate naphthalene clathrate
• Formula: C56 H44 Cl6 Cu2 N16 O8
• Calculated formula: C56 H44 Cl6 Cu2 N16 O8
• SMILES: [O-]Cl(=O)(=O)=O.C(=N\n1c[n]([Cu]2[n]3cn(c[n]3[Cu]([n]3cn(c[n]23)/N=C/c2ccc(cc2)Cl)[n]2cn(cn2)/N=C/c2ccc(cc2)Cl)/N=C/c2ccc(cc2)Cl)nc1)/c1ccc(cc1)Cl.c1cccc2c1cccc2.[O-]Cl(=O)(=O)=O.c1cccc2ccccc12
• Title of publication: Reversible guest vapour sorption in breathing crystals of a discrete ionic binuclear Cu(i) complex
• Authors of publication: Białońska, Agata; Drabent, Krzysztof; Filipowicz, Barbara; Siczek, Miłosz
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 9859
• a: 7.023 ± 0.002 Å
• b: 18.472 ± 0.003 Å
• c: 22.101 ± 0.004 Å
• α: 90°
• β: 95.36 ± 0.03°
• γ: 90°
• Cell volume: 2854.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.2903
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No