Information card for entry 7218177

Structure parameters

• Formula: C9 H6 N4 O2 Zn
• Calculated formula: C9 H6 N4 O2 Zn
• Title of publication: Photoluminescence of the first examples of metal‒organic frameworks with two novel tetrazolatephenyl acetic acid derivatives: an experimental and theoretical study
• Authors of publication: Calahorro, Antonio J.; Macchi, Piero; Salinas-Castillo, Alfonso; Sebastián, Eider San; Seco, José M.; Rodríguez-Diéguez, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 45
• Pages of publication: 10492
• a: 10.4858 ± 0.0003 Å
• b: 18.8309 ± 0.0006 Å
• c: 4.813 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 950.36 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No