Information card for entry 4112908

Structure parameters

• Chemical name: {[Zn3[C4H4O(COO)4](OH)2(H2O)1.33} x [Zn(OH)2(H2O)4]0.06 x (~3H2O)
• Formula: C8 H6 O15.67 Zn3.06
• Calculated formula: C8 H6 O15.6667 Zn3.06017
• Title of publication: Reversible Repositioning of Zinc Atoms within Single Crystals of a Zinc Polycarboxylate with an Open-Framework Structure
• Authors of publication: Kenneth Hanson; Nathalie Calin; Daniel Bugaris; Michael Scancella; Slavi C. Sevov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 10502 - 10503
• a: 20.7929 ± 0.0003 Å
• b: 20.7929 ± 0.0003 Å
• c: 20.7929 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8989.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No