Information card for entry 4505823

Structure parameters

• Formula: C14 H16 N2 O12 Zn2
• Calculated formula: C14 H15 N2 O11.5 Zn2
• Title of publication: An Unforeseen Chemical Rearrangement of Pyridinecarboxylate to Oxalate under Hydrothermal Conditions Afforded the First Oxalato and Isonicotinato Mixed-Ligand Guest-Inclusion Coordination Polymer
• Authors of publication: Lu, Jack Y.; Macias, Jose; Lu, Jiageng; Cmaidalka, Jared E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 485
• a: 8.3023 ± 0.0004 Å
• b: 15.5573 ± 0.0008 Å
• c: 7.3435 ± 0.0004 Å
• α: 90°
• β: 94.351 ± 0.001°
• γ: 90°
• Cell volume: 945.76 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0247
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No