Information card for entry 7207198

Structure parameters

• Formula: C76 H120 Ba Cu2 N6 O14 S2
• Calculated formula: C76 H120 Ba Cu2 N6 O14 S2
• SMILES: C1(=O)C(=O)N(c2c(cccc2C)C)[Cu]2(N(C(=O)C(=O)O2)c2c(cccc2C)C)O1.[Ba+2].[N+](CCCC)(CCCC)(CCCC)CCCC.O=S(C)C.C1(=O)C(=O)N(c2c(cccc2C)C)[Cu]2(N(C(=O)C(=O)O2)c2c(cccc2C)C)O1.[N+](CCCC)(CCCC)(CCCC)CCCC.O=S(C)C
• Title of publication: Influence of the alkaline earth cations on the topology of MII/CuII mixed-metal‒organic frameworks (M = Ca, Sr and Ba)
• Authors of publication: Ferrando-Soria, Jesús; Rood, Marcus T. M.; Julve, Miguel; Lloret, Francesc; Journaux, Yves; Pasán, Jorge; Ruiz-Pérez, Catalina; Fabelo, Oscar; Pardo, Emilio
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 761
• a: 18.512 ± 0.004 Å
• b: 15.92 ± 0.003 Å
• c: 27.967 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8242 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2494
• Weighted residual factors for all reflections included in the refinement: 0.2585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7379 Å
• Diffraction radiation type: monocromaticsynchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No