Information card for entry 7001703

Structure parameters

• Formula: C90 H74 Ca Cl6 F12 Fe2 N2 O16 P4 Pd2 S4
• Calculated formula: C90 H74 Ca Cl6 F12 Fe2 N2 O16 P4 Pd2 S4
• SMILES: c1ccc2c[n]1[Pd]1(OC(=[O]3)CCc4c[n]([Pd]5(OC(CC2)=[O][Ca]3(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)[P]([c]23[cH]6[cH]7[cH]8[cH]2[Fe]29%10%113678[c]3([P]5(c5ccccc5)c5ccccc5)[cH]2[cH]9[cH]%10[cH]%113)(c2ccccc2)c2ccccc2)ccc4)[P]([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([P]1(c1ccccc1)c1ccccc1)[cH]2[cH]7[cH]8[cH]93)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(Cl)(Cl)Cl
• Title of publication: Na+ and Ca2+ ion selective pyridylcarboxylate rings of Pd(II) and Pt(II)
• Authors of publication: Teo, Peili; Koh, L. L.; Hor, T. S. Andy
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 29
• Pages of publication: 5637
• a: 25.533 ± 0.017 Å
• b: 19.872 ± 0.013 Å
• c: 21.352 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10834 ± 12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 11
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1864
• Residual factor for significantly intense reflections: 0.1573
• Weighted residual factors for significantly intense reflections: 0.3712
• Weighted residual factors for all reflections included in the refinement: 0.3872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No