Information card for entry 4347394

Structure parameters

• Formula: C H84 Na11 O116 P2 Tb3 W18
• Calculated formula: C Na11 O114.883 P2 Tb3 W18
• SMILES: [W]1234([O]56[W]78(O[W]9%10%11(=[O][Tb]%12%13%14%15([O]=[W]%16%17%18(O[W]%19%20%21(=O)O[W]%22%23%24(=O)O[W]%25%26(=O)(O%19)[O]%21%23P%19%21=[O]%23[W]%27%28(O%24)(O[W]%23(O%26)(O[W](O%25)(O%17)(=O)([O]%18%21)=[O]%12)(=O)=[O][Tb]%12%17%18([O]=%28)([OH2])[O]%21[Tb]%23%24([O]=[W]%25(O%20)(O[W](O%22)(=O)(O%27)([O]%19%25)=[O]%23)(=O)O%16)([OH2])([O]%13=C%21[O]%14%12)[O]=[W]%12%13%14(O[W]%16(=[O]%24)(=O)(O[W]%19(=[O]%18)(O[W](=[O]%17)(O%10)(=O)([O]%19=P6([O]%13%16)[O]%11[W](=[O]%15)(O%12)(=O)(O9)O[W]5(O%14)(O3)(=O)O8)O7)(=O)O1)O2)=O)=O)=O)[OH2])=O)(=O)O4)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Carbonate-Bridged Lanthanoid Triangles: Single-Molecule Magnet Behavior, Inelastic Neutron Scattering, and Ab Initio Studies.
• Authors of publication: Giansiracusa, Marcus J.; Vonci, Michele; Van den Heuvel, Willem; Gable, Robert W.; Moubaraki, Boujemaa; Murray, Keith S.; Yu, Dehong; Mole, Richard A.; Soncini, Alessandro; Boskovic, Colette
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5201 - 5214
• a: 17.38631 ± 0.00015 Å
• b: 26.04125 ± 0.00018 Å
• c: 23.4293 ± 0.0002 Å
• α: 90°
• β: 111.602 ± 0.001°
• γ: 90°
• Cell volume: 9862.85 ± 0.15 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No