Information card for entry 4341634

Structure parameters

• Formula: C8 H90 K2.4 N4 Na7.6 Ni2 O116 Te2 W20
• Calculated formula: C8 H6 K2.4 N4 Na7.6 Ni2 O112.6 Te2 W20
• SMILES: [W]12345=[O][Ni]67(OC(=O)c8c[nH]c[n]68)([OH2])[O]=[W]689([O]%10%11[W]%12%13(O[W]%14%15%16([O]%17%18[W](=[O]7)(=O)(O8)(O[W]7%17(=O)(O[W]8%17([O]%19(=[Te]%10%18)[W]%10%18%20(O8)=[O][Ni]8%21(OC(=O)c%22c[nH]c[n]8%22)([OH2])[O]=[W]8%22%23(O[W]%24%25(=O)(O[W]%26%27(=O)(O1)O[W]1%28([O]4%26=[Te]4[O]8%25[W](O%24)(O[W]8%24([O]%254[W](=[O]%21)(=O)(O%23)(O[W]%25(=O)(O1)(O%24)O[W](O2)(=O)(=O)(O%20)O[W]%11(=O)(O[W]%19(O%12)(=O)(O%10)O%17)(O9)O%13)O8)(=O)O%28)(=O)(O%27)O%22)(=O)O5)O[W](=O)(=O)(O3)(O7)O%18)=O)(=O)O%14)O%16)O%15)=O)(=O)O6)=O.[Na+].[Na+].[Na+].[Na+].[K+].[K+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[K+].[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: 12.9079 ± 0.0004 Å
• b: 15.4074 ± 0.0005 Å
• c: 16.0861 ± 0.0005 Å
• α: 63.706 ± 0.003°
• β: 71.705 ± 0.003°
• γ: 77.412 ± 0.003°
• Cell volume: 2711.45 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0476
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No