Information card for entry 7226615

Structure parameters

• Formula: C41.5 H122.2 K1.3 N8.3 Na3.2 O115.1 P2 Sm W22
• Calculated formula: C18 K N3.5 Na1.5 O96 P2 Sm W22
• SMILES: C(=O)([C@@H]1CCCN1)[O-].[K+].O=C([C@@H]1CCCN1)[O-].O.O.N1CCC[C@H]1C(=O)[O-].O=[W]1234O[W]567(=O)[O]4P48=[O]9[W]%10%11(=O)(=[O][Sm]%12%13%14%15%16([O]=[W]%17%18%19(O[W](=O)(O1)(O[W](=O)([O]4%18)(O5)(O%10)O%19)O[W]1(=O)(O2)O[W]24(=O)([O]8[W](O1)(O%17)(=O)(=[O]%12)O2)O[W](O3)(=O)(O6)O[W]9(=O)(=[O]%13)(O4)O%11)=O)[O]=[W]123(=O)[O]4P56=[O]8[W]9%10%11(=O)O[W]%12(=O)(O[W]%13%17(=O)([O]5[W]5(=O)(=[O]%14)(O[W](=O)(O9)(O%13)O[W]9(=O)(O%10)O[W]%10(=O)(O6)(O[W]8(=O)(O%11)(O%12)O[W]4(=O)(=[O]%16)(O%10)O3)O[W](=O)(=[O]%15)(O9)O5)O%17)O2)O1)O7.[Na+].[Na+].O=C([C@H]1NCCC1)[O-].O.O.O.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: 12.8341 ± 0.0003 Å
• b: 13.2819 ± 0.0003 Å
• c: 19.7712 ± 0.0004 Å
• α: 103.714 ± 0.0008°
• β: 93.0424 ± 0.0007°
• γ: 97.6039 ± 0.0007°
• Cell volume: 3232.85 ± 0.12 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: 0.0476
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No