Information card for entry 4301604

Structure parameters

• Chemical name: catena-{triaqua-1.5{μ4-1,2-bis(1,2,4-triazol-4-yl)ethane- κN1:κN2:κN1':κN2'}-μ3-hydroxo-bis{μ3-sulfato-κO:κO':κO''}- tricadmium-semi-sulfate-trihydrate}
• Formula: C9 H16 Cd3 N9 O17 S2.5
• Calculated formula: C9 H16 Cd3 N9 O17 S2.5
• Title of publication: Crystal Structure Solid-State Cross Polarization Magic Angle Spinning 13C NMR Correlation in Luminescent d10 Metal-Organic Frameworks Constructed with the 1,2-Bis(1,2,4-triazol-4-yl)ethane Ligand
• Authors of publication: Hesham A. Habib; Anke Hoffmann; Henning A. Höppe; Gunther Steinfeld; Christoph Janiak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2166 - 2180
• a: 28.0573 ± 0.0007 Å
• b: 9.0053 ± 0.0002 Å
• c: 21.2997 ± 0.0005 Å
• α: 90°
• β: 101.504 ± 0.001°
• γ: 90°
• Cell volume: 5273.6 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No