Information card for entry 7207196

Structure parameters

• Formula: C202 H324 Ca4 Cu6 N16 O49 S10
• Calculated formula: C204 H312 Ca4 Cu6 N16 O49 S10
• 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: 16.125 ± 0.003 Å
• b: 25.632 ± 0.005 Å
• c: 30.125 ± 0.006 Å
• α: 90°
• β: 95.55 ± 0.03°
• γ: 90°
• Cell volume: 12393 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1236
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.359
• Weighted residual factors for all reflections included in the refinement: 0.3768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.637
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7379 Å
• Diffraction radiation type: monocromaticsynchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No