Information card for entry 4131876

Structure parameters

• Formula: C46 H248 N23 Na9 O254 P4 Se4 W64
• Calculated formula: C24 N12 Na5 O249.4 P4 Se4 W64
• SMILES: [W]1234(=O)O[W]567(=O)O[W]8(=O)(O1)O[W]19%10(=O)O[W]%11%12(=O)(O6)O[W]6%13(=O)(O5)O[W]5%14(=O)(O3)O[W]3%15(=O)(O2)O[W](=O)(O8)(O1)([O]9=[Se]([O]453)[O]7%116)O[W]123(=O)O[W]45(=O)(O%10)O[W]6(=O)(O%12)(O[W]7(=O)(O%13)(O[W]89(=O)(O%14)O[W](=O)(O%15)(O1)([O]8=P([O]67)[O]24)O[W]1(=O)(O9)(O[W]246(=O)O[W]789(=O)O[W]%10%11(=O)O[W]%12%13%14(=O)O[W]%15%16(=O)(O%10)O[W]%10%17%18(=O)O[W]%19%20(=O)(O%15)O[W]%15%21(=O)(O%12)O[W]%12(=O)(O%13)(O7)[O]%14%15[Se]([O]%16%17%19)=[O]9[W](=O)(O%11)(O8)(O%10)O[W]7(=O)(O4)(O[W]48(=O)(O%18)O[W]9(=O)(O%20)(O[W]%10(=O)(O%21)(O[W](=O)(O%12)(O2)([O]%10=P([O]49)[O]67)=O)=O)O[W]2(O8)(=O)(O[W]46(=O)O[W]789(=O)O[W]%10%11(=O)O[W]%12%13(=O)O[W]%14(=O)(O%10)O[W]%10%15%16(=O)O[W]%17%18(=O)(O%14)O[W]%14(=O)(O%12)O[W](=O)(O%13)(O7)([O]=[Se]([O]%15%17)O9)O[W](=O)(O[W]7(=O)(O%14)(O[W]9(=O)(O%18)O[W]%12(=O)(O%16)(O[W](=O)(O[W](=O)(O%11)(O8)O%10)(O6)([O]=P(O%12)O7)O2)O[W]2(=O)(O9)(O[W]67(=O)O[W]89%10(=O)O[W]%11%12(=O)O[W]%13%14(=O)O[W]%15(=O)(O%11)O[W]%11%16%17(=O)O[W]%18%19(=O)(O%15)O[W]%15(=O)(O%13)O[W](=O)(O%14)(O8)([O]=[Se]([O]%16%18)O%10)O[W](=O)(O[W]8(=O)(O%15)(O[W]%10(O[W](=O)(O5)(O3)(=O)O[W]3(=O)(O%17)(O%10)O[W](=O)(O[W](=O)(O%12)(O9)O%11)(O7)([O]=P(O3)O8)O2)(=O)O%19)=O)(O6)=O)=O)=O)(O4)=O)=O)O1)=O)=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[Na+].[Na+].O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[Na+].O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C
• Title of publication: Self-Sorting of Heteroanions in the Assembly of Cross-Shaped Polyoxometalate Clusters.
• Authors of publication: Zheng, Qi; Vilà-Nadal, Laia; Lang, Zhongling; Chen, Jia-Jia; Long, De-Liang; Mathieson, Jennifer S.; Poblet, Josep M.; Cronin, Leroy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 7
• Pages of publication: 2595 - 2601
• a: 34.8679 ± 0.0016 Å
• b: 34.8679 ± 0.0016 Å
• c: 14.1884 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17249.8 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No