Information card for entry 7040626

Structure parameters

• Formula: C8 H70 B2 K4 N4 Na4 O109 Pr2 W22
• Calculated formula: C8 H20 B2 K4 N4 Na4 O109 Pr2 W22
• SMILES: [Pr]1234567(O=[W]89%10(O[W]%11%12%13(=O)O[W]%14%15(O[W]%16%17%18([O]%19%20[B]%21([O]%22[W]%23(=O)(O[W]%24%22(O[W]%22%25(=O)(O[W]%26([O]%21%25[W](O%22)(O%23)(O%26)(=O)O%13)(O%18)(=O)O%14)O[W]%20(=O)(O%16)(O[W]%19(=O)(O%17)(=[O]1)O9)O%24)(=O)=[O]3)(O%11)=[O]2)[O]%10%12%15)=O)(O8)=O)=O)[O]=C(O[Pr]1238([O]4C(=[O]1)C[NH3+])(O=[W]149(O[W]%10%11%12(=O)O[W]%13%14(O[W]%15%16%17([O]%18%19[B]%20([O]%21[W]%22(=O)(O[W]%23%21(O[W]%21%24(=O)(O[W]%25([O]%20%24[W](O%21)(O%22)(O%25)(=O)O%12)(O%17)(=O)O%13)O[W]%19(=O)(O%15)(O[W]%18(=O)(O%16)(=[O]2)O4)O%23)(=O)=[O]8)(O%10)=[O]3)[O]9%11%14)=O)(O1)=O)=O)([O]=C(O5)C[NH3+])[O]6C(=[O]7)C[NH3+])C[NH3+].[Na+].O.[Na+].O.[K+].O.O.O.O.O.O.O.O.O.O.[Na+].O.[Na+].O.[K+].[K+].O.[K+].O.O.O.O.O.O.O.O
• Title of publication: First quadruple-glycine bridging mono-lanthanide-substituted borotungstate hybrids.
• Authors of publication: Liu, Jiancai; Yu, Jing; Han, Qing; Wen, Yue; Chen, Lijuan; Zhao, Junwei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16471 - 16484
• a: 11.7518 ± 0.0009 Å
• b: 21.4795 ± 0.0016 Å
• c: 21.3507 ± 0.0017 Å
• α: 90°
• β: 91.908 ± 0.001°
• γ: 90°
• Cell volume: 5386.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No