Information card for entry 2017457

Structure parameters

• Chemical name: <i>catena</i>-Poly[[aqua(11-chloropyrido[2',3':2,3]pyrimidino[5,6- <i>f</i>][1,10]peneanthroline-κ^2^<i>N</i>^4^,<i>N</i>^5^)cadmium(II)]- μ-benzene-1,4-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^]
• Formula: C25 H14 Cd Cl N5 O5
• Calculated formula: C25 H14 Cd Cl N5 O5
• SMILES: [Cd]12([n]3cccc4c3c3c(ccc[n]23)c2c4nc3c(n2)ncc(c3)Cl)([OH2])OC(=[O]1)c1ccc(cc1)C(=[O]1)O[Cd]12([n]1cccc3c1c1c(ccc[n]21)c1c3nc2c(n1)ncc(c2)Cl)([OH2])OC(=O)c1ccc(cc1)C(=O)O[Cd]12([n]3cccc4c3c3c(ccc[n]23)c2c4nc3c(n2)ncc(c3)Cl)([OH2])OC(=[O]1)c1ccc(cc1)C(=[O]1)O[Cd]12([n]1cccc3c1c1c(ccc[n]21)c1c3nc2c(n1)ncc(c2)Cl)([OH2])OC(=O)c1ccc(cc1)C(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[aqua(11-chloropyrido[2',3':2,3]pyrimidino[5,6-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>^4^,<i>N</i>^5^)cadmium(II)]-μ-benzene-1,4-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^]: an inclined interpenetrating (6,3) network
• Authors of publication: Kong, Zhi-Guo; Wang, Ming; Ma, Xiao-Yuan; Wang, Qing-Wei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m472 - m474
• a: 10.412 ± 0.003 Å
• b: 14.466 ± 0.003 Å
• c: 15.411 ± 0.004 Å
• α: 90°
• β: 98.956 ± 0.002°
• γ: 90°
• Cell volume: 2292.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes