Information card for entry 4347397

Structure parameters

• Formula: C H84 Er3 Na11 O116 P2 W18
• Calculated formula: C Er3 Na11 O116 P2 W18
• SMILES: [W]1234(O[W]567(=[O][Er]89%10%11([O]=[W]%12%13%14(O[W]%15%16%17(=O)O[W]%18%19%20(=O)O[W]%21%22(=O)(O%15)O[W]%15%23%24(=O)O[W](O%21)(=O)(O%12)(=[O]8)[O]%14=P8([O]%17%20%22)[O]%12[W]%14%17(O%19)(O[W]%12(O%16)(O%13)(=O)=[O][Er]%12%13%16([O]=%17)([OH2])[O]9=C9[O]%12[Er]%12(O%23)([O]=[W](O%18)(O%14)(=O)(O%15)[O]%248)([OH2])([O]%109)[O]=[W]8(O[W]9%10(O%12)(O[W]%12%14(=[O]%13)(O[W]%13%15(=[O]%16)(O[W]%16(=[O]%11)(=O)(O6)O[W]6(O%13)([O]2([W](O9)(O%12)(O6)(O4)=O)P(=[O]8%10)([O]%14%15)[O]7%16)(O3)=O)=O)=O)=O)(=O)(O5)O1)=O)=O)[OH2])=O)=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.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: 17.37028 ± 0.00019 Å
• b: 26.044 ± 0.0002 Å
• c: 23.4126 ± 0.0003 Å
• α: 90°
• β: 111.668 ± 0.0013°
• γ: 90°
• Cell volume: 9843.2 ± 0.2 ų
• Cell temperature: 135 ± 7 K
• Ambient diffraction temperature: 135 ± 7 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: 0.0337
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No