Information card for entry 7117721

Structure parameters

• Formula: C199 H189 N23 O53 Zn11
• Calculated formula: C184 H150 N18 O48 Zn11
• Title of publication: Selective gas adsorption in microporous metal-organic frameworks incorporating urotropine basic sites: an experimental and theoretical study
• Authors of publication: S. A. Sapchenko; D. N. Dybtsev; D. G. Samsonenko; R. V. Belosludov; V. R. Belosludov; Y. Kawazoe; M. Schroder; V. P. Fedin
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13918
• a: 22.018 ± 0.001 Å
• b: 20.783 ± 0.001 Å
• c: 37.062 ± 0.001 Å
• α: 90°
• β: 94.845 ± 0.001°
• γ: 90°
• Cell volume: 16899 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2235
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No