Information card for entry 7224542

Structure parameters

• Formula: C56 H80 N8 Na4 O116 P2 W18 Yb2
• Calculated formula: C56 H64 N8 Na4 O116 P2 W18 Yb2
• SMILES: [W]1234([O]5[W]67(O[W]89%10(O[W]%11%12(=O)(O2)O[W]2%13%14(O[W]%15%16(O1)(O[W]1%17([O]%18%19[W]%20%21(O1)(O[W]1%22(O%15)([O]%16=P5%19[O]5[W]%15(=O)(O[W]%16%19%23([O]%24[W](O[W]5(O6)(O%15)(O[W]%18(=O)(O%20)(O7)O%17)=O)(=O)(O%23)(O%10)O[W]56(O8)([O]78[W](O[W]7(O%11)(=O)(O%13)O5)(O%19)(O[W](O%16)(O2)(O%22)(=O)[O]%14=P%248[O]9%12)(=O)O6)=O)=O)(O1)O%21)=O)=O)(O3)=O)=O)=O)=O)(=O)O4)=O.[Yb]123456([O]=C(O)c7[n]2c(ccc7)C(O)=[O]3)([O]=C(O)c2[n]1c(C(O)=[O]4)ccc2)OC(=O)c1[n]5c(C(=[O]6)O)ccc1.[Na+].O.[O-]C(=O)c1cccc(C(=O)O)n1.O.O.O.O.O.O.[Na+].O.O.O.O.[Yb]123456([O]=C(O)c7[n]2c(ccc7)C(O)=[O]3)([O]=C(O)c2[n]1c(C(O)=[O]4)ccc2)OC(=O)c1[n]5c(C(=[O]6)O)ccc1.[Na+].O.[O-]=C(=O)c1cccc(C(=O)O)n1.O.O.O.O.O.O.[Na+].O.O.O.O
• Title of publication: An organic–inorganic hybrid supramolecular framework material based on a [P2W18O62]6−cluster and Yb & Na complexes of pyridine-2,6-dicarboxylic acid: a catalyst for selective oxidation of sulfides in water with H2O2
• Authors of publication: Reddy, Pulikanti Guruprasad; Mamidi, Narsimha; Pradeep, Chullikkattil P.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4272
• a: 18.2405 ± 0.0016 Å
• b: 35.036 ± 0.002 Å
• c: 22.8447 ± 0.0014 Å
• α: 90°
• β: 101.071 ± 0.008°
• γ: 90°
• Cell volume: 14327.8 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No