Information card for entry 7226617

Structure parameters

• Formula: C41.5 H133.2 Gd K1.3 N8.3 Na3.2 O120.6 P2 W22
• Calculated formula: C17.5 Gd K N3.5 Na1.5 O98.5 P2 W22
• SMILES: C(=O)([C@@H]1CCCN1)[O-].[K+].O=[W]1234[O]5=P(O[W]678(=O)O[W]9(=O)(O[W]%10(=O)(O[W]%11(=O)(O6)O[W]6(=O)(O7)O[W]7%12(=O)O[W](O8)(O9)(O[W]5(=O)(=[O][Gd]589%13([O]=[W]%14%15%16([O]%17=P%18%19[O]%20[W]%21%22%23(O[W]%24%25(O[W]%26(O[W]%27(=O)(O%18)(=[O]5)O[W]5(=O)([O]%19[W]%18(=O)(O%24)(O[W](O%21)(O[W]%17(=O)(=[O]9)(O%18)O%14)(=O)O[W]%20(=O)(O%22)(O[W](=O)(O%26)(O%16)O%27)O%15)O5)(=[O]8)O%25)(=O)O%23)=O)=O)=O)([O]=1)[O]=[W](=O)(O%11)(O%10)O[W](=O)(=[O]%13)(O6)O7)(O%12)O4)=O)O3)O2)(=O)[O-].O.O.O=C([C@@H]1CCCCN1)[O-].O.N1[C@H](C(=O)[O-])CCC1.[Na+].O.[Na+].O.O.O.O.O=C([O-])[C@H]1NCCC1.O.O.O.O.O
• Title of publication: On chirality induction in the crystalline solid-containing sandwich-type [Ln(α-PW11O39)2]11−polyoxotungstate and proline
• Authors of publication: Iijima, Jun; Naruke, Haruo; Sanji, Takanobu
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 94
• Pages of publication: 91494
• a: 12.8744 ± 0.0006 Å
• b: 13.3048 ± 0.0007 Å
• c: 19.7946 ± 0.0009 Å
• α: 103.687 ± 0.0013°
• β: 93.1594 ± 0.0011°
• γ: 97.526 ± 0.0013°
• Cell volume: 3252.9 ± 0.3 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No