Information card for entry 7019761

Structure parameters

• Formula: C56 H300 Ce4 Mn8 N20 Na2 O218 Si4 W36
• Calculated formula: C30 H80 Ce4 Mn8 N7 Na2 O176.5 Si4 W36
• SMILES: [Mn]123456[Mn]789%10%11%12([Mn]%13%14%15([O]%16%17[W]%18%19(O[W]%20%21%22(=O)O[W]%23%24%25(=O)O[W]%26%27(=O)(O%20)[O]%21%23[Si]%20%17[O]%17%21[Mn]%237([O]=[W]%21(O%26)(=O)(O[W]%17(O%27)(=O)(O%18)=[O]%23)O[W]7(O%25)(O[W](O%24)(O[W]%16(O%22)(O%19)(=O)=[O]%14)(=O)([O]1%207)=[O]2)(=O)=[O]3)([O]48)([O]9%15)OC(=[O]%12)C)(=O)=[O]%13)([O]5%10)[O]=C(O%11)C)OC(=[O]6)C.[Ce]1234567[O]89[W]%10%11(O[W]%12%13%14(=O)O[W]%15%16%17(=O)O[W]%18%19(=O)(O%12)[O]%13%15[Si]%129[O]9%13[Ce]%15%20%21%22%23%24[O]3[Ce]3%25%26%27%28([O]=[W]%29(O%17)(=O)(O[W](O%16)(=O)(O%10)([O]%12%29)=[O]3)O[W]9(O%18)(O[W]3%13([O]9[W]8(O%14)(O%11)(=O)[O]2[Ce]289([O]=[W]9%10%11(O[W]%12%13%14(=O)O[W]%16%17%18(O[W]%29%30([O]4%25)(=O)O[W](=[O]5)(=O)(O%18)([O]6%30[Si]45[O]%13%17[W]6(=O)(O%12)(O%16)O[W]%12(O[W](O%14)(O9)(=O)([O]%105)=[O]2)(=O)(O[W](O6)(=O)([O]%27%29)([O]%154%12)[O]%21%28)=[O]%20)O%11)=O)=O)([O]7%22)([OH]%233)[O]=C(O8)C)(=O)O%19)(=[O]%24)=O)[O]=C(O%26)C)(=O)=[O]1.[Na+].[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.O.O.O.O.O.O.O.O.[Mn]123456[Mn]789%10%11%12([Mn]%13%14%15([O]%16%17[W]%18%19(O[W]%20%21%22(=O)O[W]%23%24%25(=O)O[W]%26%27(=O)(O%20)[O]%21%23[Si]%20%17[O]%17%21[Mn]%237([O]=[W]%21(O%26)(=O)(O[W]%17(O%27)(=O)(O%18)=[O]%23)O[W]7(O%25)(O[W](O%24)(O[W]%16(O%22)(O%19)(=O)=[O]%14)(=O)([O]1%207)=[O]2)(=O)=[O]3)([O]48)([O]9%15)[O]=C(O%12)C)(=O)=[O]%13)([O]5%10)[O]=C(O%11)C)[O]=C(O6)C.[Na+].[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.O.O.O.O.O.O.O.O.O
• Title of publication: A co-crystal of polyoxometalates exhibiting single-molecule magnet behavior: the structural origin of a large magnetic anisotropy.
• Authors of publication: Fang, Xikui; McCallum, Kendall; Pratt Iii, Harry D.; Anderson, Travis M.; Dennis, Kevin; Luban, Marshall
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 33
• Pages of publication: 9867 - 9870
• a: 23.3058 ± 0.0008 Å
• b: 22.0317 ± 0.0007 Å
• c: 44.8181 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23012.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No