Information card for entry 7059089

Structure parameters

• Formula: C5 H7 N5 O6 Zn
• Calculated formula: C5 H7 N5 O6 Zn
• Title of publication: Experimental and theoretical study of photoluminescence and magnetic properties of metal‒organic polymers based on squarate and tetrazolate moieties containing linkers
• Authors of publication: Seco, Jose M.; Calahorro, Antonio J.; Sebastian, Eider San; Salinas-Castillo, Alfonso; Colacio, Enrique; Rodríguez-Diéguez, Antonio
• Journal of publication: New Journal of Chemistry
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9926
• a: 8.1736 ± 0.0008 Å
• b: 10.0387 ± 0.001 Å
• c: 11.0871 ± 0.0011 Å
• α: 90°
• β: 106.568 ± 0.001°
• γ: 90°
• Cell volume: 871.95 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No