Information card for entry 4341630

Structure parameters

• Formula: C7.2 H97.2 N3.6 Na12 Ni1.8 O120 Sb2 W20.2
• Calculated formula: C7.096 H5.322 N3.548 Na9.7 Ni1.774 O112.548 Sb2 W20.226
• SMILES: [W]1234(O[W]567(O[W]89%10(=[O][Ni]%11([O]=5)([O]=[W]5%12%13%14O[W]%15%16%17(O[W]%18%19%20(O[W]%21%22%23(O[W]%24(O[W]%25%26%27(O[W]%28(O%15)(O%12)(=O)[O]%14%16[Sb]([O]%19%21%24)[O]%12%25[W]%14(O%28)(O[W]%12(O%26)(O%22)(=[O][Ni]%12([O]=[W]%15%16%19(O[W]%21%22%24(O[W]%25(O8)(O[W](O%13)(O%15)(O%14)(=O)=O)([O]8%10[W](O[W]%10(O2)(O[W](O%21)(O%16)(=O)([O]%19%22[Sb]8[O]36%10)O4)(=O)O7)(=O)(O9)(O%24)O%25)=O)=O)O[W](O%18)(O5)(O1)(=O)=O)([O]=%23)([OH2])OC(=O)c1[n]%12c[nH]c1)=O)(O%27)=O)=O)(=O)(O%17)O%20)=O)=O)=O)([OH2])OC(=O)c1[n]%11c[nH]c1)=O)=O)=O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].O.O.O
• Title of publication: Functionalization of krebs-type polyoxometalates with n,o-chelating ligands: a systematic study.
• Authors of publication: Artetxe, Beñat; Reinoso, Santiago; San Felices, Leire; Vitoria, Pablo; Pache, Aroa; Martín-Caballero, Jagoba; Gutiérrez-Zorrilla, Juan M
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 241 - 252
• a: 16.2173 ± 0.0003 Å
• b: 27.2085 ± 0.0003 Å
• c: 13.0112 ± 0.0002 Å
• α: 90°
• β: 108.999 ± 0.002°
• γ: 90°
• Cell volume: 5428.42 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No