Information card for entry 2020399

Structure parameters

• Chemical name: Poly[[diaquabis(1,10-phenanthroline)[μ~4~-4,4'-(1,4-phenylenedioxy)bis(benzene-1,2-dicarboxylato)]dicadmium(II)] dimethylformamide monosolvate]
• Formula: C52 H44 Cd2 N6 O14
• Calculated formula: C52 H44 Cd2 N6 O14
• SMILES: [Cd]1234([OH2])([n]5ccccc5c5[n]2cccc5)OC(=[O]3)c2c(cc(cc2)Oc2ccc(cc2)Oc2cc(C(=O)[O-])c(C(=O)[O-])cc2)C(=[O]2)O[Cd]235([OH2])([n]2c(c6[n]5cccc6)cccc2)OC(=[O]3)c2c(C(=[O]4)O1)cc(cc2)Oc1ccc(cc1)Oc1cc(c(cc1)C(=[O]1)O[Cd]12([OH2])[n]1c(c3[n]2cccc3)cccc1)C(=[O]1)O[Cd]12([OH2])[n]1c(c3[n]2cccc3)cccc1.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible multicarboxylate ligand and nitrogen-containing auxiliary ligands through a mixed-ligand synthetic strategy: syntheses, structures and fluorescence properties
• Authors of publication: Lu, Ji-Tao; Meng, Dan-Dan; Meng, Qing-Guo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 99 - 104
• a: 6.8275 ± 0.0004 Å
• b: 12.7613 ± 0.0007 Å
• c: 14.877 ± 0.0011 Å
• α: 106.134 ± 0.006°
• β: 101.602 ± 0.006°
• γ: 97.496 ± 0.005°
• Cell volume: 1195.55 ± 0.14 ų
• Cell temperature: 250.01 ± 0.1 K
• Ambient diffraction temperature: 250.01 ± 0.1 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: 0.0349
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes