Information card for entry 7000631

Structure parameters

• Formula: C16 H12 Ca3 N2 O16
• Calculated formula: C16 H12 Ca3 N2 O16
• SMILES: O=C(c1cc(C(=O)[O-])nc(c1)C(=O)[O-])[O-].[Ca+2].[Ca+2].O.O.c1(cc(cc(C(=O)[O-])n1)C(=O)[O-])C(=O)[O-].[Ca+2].O.O
• Title of publication: Coordination polymers with pyridine-2,4,6-tricarboxylic acid and alkaline-earth/lanthanide/transition metals: synthesis and X-ray structures
• Authors of publication: Das, Madhab C.; Ghosh, Sujit K.; Sañudo, E. Carolina; Bharadwaj, Parimal K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 9
• Pages of publication: 1644 - 1658
• a: 6.714 ± 0.002 Å
• b: 8.773 ± 0.003 Å
• c: 10.07 ± 0.003 Å
• α: 108.977 ± 0.005°
• β: 97.689 ± 0.004°
• γ: 100.447 ± 0.005°
• Cell volume: 539.6 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0869
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No