Information card for entry 4341635

Structure parameters

• Formula: C8 H82 K4 N4 Na8 Ni2 O112 Sb2 W20
• Calculated formula: C8 H6 K4 N4 Na8 Ni2 O112 Sb2 W20
• SMILES: [W]12345[O]=[Ni]67(OC(=O)c8[n]6[nH]cc8)([OH2])[O]=[W]689([O]%10%11[W]%12%13(=O)(O[W]%14%15%16([O]%17%18[W]%19%20(=O)(O[W]%21%22%18(O%14)=[O][Ni]%14%18(OC(=O)c%23[n]%14[nH]cc%23)([OH2])[O]=[W]%14%23%24([O]%25%26[W]%27(=O)(O[W]%28%29([O]%303[W]3(=O)(O5)(O%28)O[W]5%28(O[W]%31([O]5([W](=[O]%18)(=O)(O%24)(O%28)O%31)[Sb]%26%30)(=O)(O3)O[W]%25(=O)(O%29)(O%27)O%23)(=O)O[W](=O)(=O)(O2)(O%13)O%21)(=O)O4)(O%14)O[W](O1)(O[W]12(O[W]3([O]1([W](=[O]7)(=O)(O9)(O2)O3)[Sb]%11%17)(=O)(O%20)O[W]%10(=O)(O%16)(O%12)O8)(=O)O%19)(=O)(=O)O%22)=O)O%15)=O)O6)=O.[K+].[K+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[K+].[K+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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: 12.203 ± 0.0004 Å
• b: 13.3843 ± 0.0005 Å
• c: 17.3303 ± 0.0004 Å
• α: 91.809 ± 0.003°
• β: 99.309 ± 0.002°
• γ: 104.266 ± 0.003°
• Cell volume: 2699.56 ± 0.15 ų
• Cell temperature: 100.1 ± 0.4 K
• Ambient diffraction temperature: 100.1 ± 0.4 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No