Information card for entry 7101672

Structure parameters

• Formula: C48 H155 Mn2 N12 Na2 O112 P3 W22
• Calculated formula: C48 H96 Mn2 N12 Na2 O106.9 P3 W22
• SMILES: C1C[NH+](CC[NH+]1CCO)CCO.C([NH+]1CC[NH+](CC1)CCO)CO.[Mn]123([O]=[W]45(O[W]67(O[W]89(=O)O[W]%10([O]%11P%12%13=[O][W]%14(O4)(O[W]4%15(O[W]%16(O[W](O%12)(=O)(O4)(O7)O9)(=O)O[W]%11(=O)(O[W]4([O]%13[W](O%15)(=[O]2)(O%14)(=O)O4)(O%16)(=O)=[O]3)(O8)O%10)=O)(O6)=O)(=[O]1)(=O)O5)=O)=O)OP(O[Mn]123[O]=[W]456(=O)O[W]78(O[W]9%10(O[W]%11%12%13(O[W]%14%15(O[W]%16(O[W]%17(O%14)(O[W]%14(=O)(=[O]1)O[W](=O)(O4)(O[W](O%11)(O%14)(=O)O%15)([O]=P(O%12)([O]67)[O]%16%17)O[W](=O)(O5)(O%13)O9)(=O)=[O]3)(=O)(O8)O%10)=O)=O)=O)(=O)=[O]2)(=O)[O-].[NH+]1(CC[NH+](CC1)CCO)CCO.O.O.O.O.O.O.O.O.O.OCC[NH+]1CC[NH+](CC1)CCO.OCC[NH+]1CC[NH+](CCO)CC1.OCC[NH+]1CC[NH+](CC1)CCO.O.O.O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O.O
• Title of publication: Exploiting the multifunctionality of organocations in the assembly of hybrid polyoxometalate clusters and networks.
• Authors of publication: Ritchie, Chris; Burkholder, Eric M; Long, De-Liang; Adam, David; Kögerler, Paul; Cronin, Leroy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 5
• Pages of publication: 468 - 470
• a: 12.218 ± 0.002 Å
• b: 55.659 ± 0.01 Å
• c: 23.647 ± 0.004 Å
• α: 90°
• β: 93.382 ± 0.006°
• γ: 90°
• Cell volume: 16053 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No