Information card for entry 7000698

Structure parameters

• Chemical name: catena-[diaqua-bis(μ3-benzene-1,3-dicarboxylato-κO:κO':κO'')- (μ2-1,2-bis(1,2,4-triazol-4-yl)ethane-κN1:κN1')-dizinc(II)] dihydrate
• Formula: C11 H12 N3 O6 Zn
• Calculated formula: C11 H12 N3 O6 Zn
• Title of publication: Crystal structures and solid-state CPMAS 13C NMR correlations in luminescent zinc(II) and cadmium(II) mixed-ligand coordination polymers constructed from 1,2-bis(1,2,4-triazol-4-yl)ethane and benzenedicarboxylate
• Authors of publication: Habib, Hesham A.; Hoffmann, Anke; Höppe, Henning A.; Janiak, Christoph
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 10
• Pages of publication: 1742 - 1751
• a: 7.4247 ± 0.0002 Å
• b: 9.3631 ± 0.0002 Å
• c: 10.158 ± 0.0002 Å
• α: 81.657 ± 0.001°
• β: 70.675 ± 0.001°
• γ: 71.704 ± 0.001°
• Cell volume: 632.02 ± 0.03 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No