Information card for entry 4347395

Structure parameters

• Formula: C H84 Dy3 Na11 O116 P2 W18
• Calculated formula: C Dy3 Na11 O116 P2 W18
• SMILES: [W]1234([O]5[W]67(O[W]89%10([O]%11[W]%12%13(=[O][Dy]%14%15%16([O]=[W]%17%18%19(=O)[O]%20[W]%21(O[W]%22%23%24(=O)[O]%25%26[W]%27(O[W]%28%29(=O)(O[W]%30%31%32(=[O][Dy]%33%34([OH2])([O]%16=C%16[O]%15[Dy]%15([O]=[W]%35(O[W](O%30)(O[W]%25(O%27)(O%31)(=O)O%24)(=[O]%15)(=O)[O]%35=P%20%26[O]%29%32)(O%21)(O%23)=O)([O]=1)([OH2])([O]%33%16)[O]=7)([O]=%28)[O]=[W]17([O]%15[W](O7)(=O)(O%13)(O[W]7%13([O]%16([W](O6)(O7)(=O)(O%10)O[W]%16(O1)(O2)(O%13)=O)=P5%11%15)(O%12)=O)=[O]%34)(O3)=O)=O)O%19)(O%22)(O%18)=O)(=[O]%14)(O%17)=O)([O]=8)[OH2])(=O)O9)=O)(O4)=O)=O.O.[Na+].O.O.[Na+].O.[Na+].O.O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.[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
• 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: 17.38612 ± 0.00011 Å
• b: 26.04781 ± 0.00013 Å
• c: 23.41801 ± 0.00014 Å
• α: 90°
• β: 111.642 ± 0.0007°
• γ: 90°
• Cell volume: 9857.69 ± 0.11 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: 0.038
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No