Information card for entry 4505084

Structure parameters

• Formula: C12 H16 Cu N2 O13 P2
• Calculated formula: C12 H16 Cu N2 O13 P2
• SMILES: [Cu]1234(OP(=O)(O)c5[n]3c(ccc5)C(=O)O1)OP(=O)(O)c1[n]4c(ccc1)C(=[O]2)O.O.[OH3+].O
• Title of publication: Supramolecular Hydrogen-Bonded Frameworks from 6-Phosphonopyridine-2-carboxylic Acid and Transition Metal Ions
• Authors of publication: Kong, Deyuan; Clearfield, Abraham
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1263
• a: 8.1235 ± 0.0005 Å
• b: 14.9124 ± 0.001 Å
• c: 15.5084 ± 0.001 Å
• α: 90°
• β: 100.571 ± 0.001°
• γ: 90°
• Cell volume: 1846.8 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No