Information card for entry 2021251

Structure parameters

• Chemical name: Dodecakis(dimethylammonium) octakis(μ-benzene-1,3,5-tricarboxylato)hexa-μ-chlorido-tetracosa-μ-oxido-triacontaoxidotriacontavanadium
• Formula: C96 H120 Cl6 N12 O102 V30
• Calculated formula: C72 H24 Cl6 O102 V30
• SMILES: [V]123(=O)[O]4[V]56(=O)[O]=C7O[V]84(Cl)([O]3[V]34([O]1[V]1([O]25)(=O)[O]=C(O6)c2cc5C6=[O][V]9%10([O]%11[V]%12%13(=O)[O]%14[V]([O]9%12)(=O)([O]=C9O[V]%12%14([O]%13[V]%13%11(=O)[O]=C(O%10)c%10cc7cc(C7=[O][V]%11%14([O]%15[V]%16%17(=O)[O]%18[V]%19%20([O]%17[V]%15(=O)([O]=C(O%20)c%15cc(C(=[O]%12)O%13)cc(C%12=[O][V]%13%17([O]%20[V]%21%22(=O)[O]%23[V](=O)([O]=C%24O[V]%25%23([O]%21[V]%21%20(=O)[O]=C(O%17)c%17cc%20C(=[O]%19)O[V]%18([O]%11%16)(=O)[O]=C(O%14)c%11cc(C%14=[O][V]%16%18([O]%19[V]%23%26(=O)[O]%27[V]([O]%16%23)(=O)([O]=C(O[V]%16%27([O]%26[V]%23%19(=O)[O]=C(O%18)c%18cc(C(=[O]3)O1)cc(C1=[O][V]3%19([O]%26[V]%27%28(=O)[O]%29[V]%30([O]%27[V]%26(=O)([O]=C(O%30)c%26cc(C(=[O]%16)O%23)cc(C(=[O]%25)O%21)c%26)O1)(=O)[O]=C(O[V]%29([O]3%28)(=O)[O]=C(O%19)c(c5)c2)c1cc%24cc9c1)=O)c%18)=O)c(c%17)c%20)O%14)=O)cc(C(=[O]8)O4)c%11)=O)([O]%13%22)O%12)=O)c%15)O7)=O)=O)c%10)=O)O6)=O)=O)=O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: A polyoxometalate-based metal‒organic polyhedron constructed from a {V5O9Cl} building unit with rhombicuboctahedral geometry
• Authors of publication: Gong, Ya-Ru; Su, Zhong-Min; Wang, Xin-Long
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 29.7184 ± 0.0017 Å
• b: 29.7184 ± 0.0017 Å
• c: 29.7184 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26247 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.11 K
• Number of distinct elements: 6
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes