Information card for entry 2015697

Structure parameters

• Chemical name: bis[tris(2,2'-bipyridine)iron(II)] tetraaquatetra-μ~4~oxo-pentacosa-μ~2~oxo-undecaoxoiron(III)dodecatungsten(VI) dihydrate
• Formula: C60 H60 Fe3 N12 Na O46 W12
• Calculated formula: C60 H48 Fe3 N12 Na O46 W12
• SMILES: c1cccc2c3cccc[n]3[Fe]34([n]12)([n]1ccccc1c1[n]3cccc1)[n]1ccccc1c1[n]4cccc1.[n]12c(cccc2)c2[n](cccc2)[Fe]231([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1cccc[n]31.O=[W]1234O[W]567(O[W]89%10(=O)O[W]%11%12%13(=O)O[W]%14%15%16(=O)O[W]%17%18%19(=O)O[W]%20(O%14)(O[W]%14%21(O[W]%22%23(=O)(O[W](=O)(O%17)(O%11)(O9)[O]%10%13[Fe]([O]%21%23[W](O8)(O5)(O%22)(O%14)=O)([O]%16%19%20)[O]47[W](=O)(O6)(O3)(O%12)O%15)O%18)(O1)=O)(O2)=O)=O.[Na+].O.O.O.O.O.O
• Title of publication: Bis[tris(2,2'-bipyridine)iron(II)] tetraaquasodium(I) dodecatungstoferrate(III) dihydrate
• Authors of publication: Li, Ming-Xue; Ma, Peng-Tao; Wang, Jing-Ping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m604 - m606
• a: 13.7572 ± 0.001 Å
• b: 17.8992 ± 0.0013 Å
• c: 18.873 ± 0.0014 Å
• α: 88.043 ± 0.001°
• β: 72.829 ± 0.001°
• γ: 75.128 ± 0.001°
• Cell volume: 4287.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes