Information card for entry 2211067

Structure parameters

• Chemical name: catena-Poly[bis[1-(aminomethyl)-7-aza-1,3,5-azoniatricyclo[3.3.1.1^3,7^]decane] [pentacosaoxooctamolybdato-μ-oxo] hexahydrate]
• Formula: C14 H48 Mo8 N10 O33
• Calculated formula: C14 H48 Mo8 N10 O33
• SMILES: [Mo]1234(=O)O[Mo]56(O[Mo]78(=O)([O]15[Mo]159([O]6[Mo]6(O[Mo]%10(O[Mo](O1)([O]35%10)(=O)(=O)[O]4[Mo]([O]27)(O8)(=O)(=O)=O)(=O)(=O)[O]96)(=O)(=O)O[Mo]12(O[Mo]34(O[Mo]56(O[Mo]78([O]9%10[Mo]%11%12(=O)(O[Mo]9(O[Mo]9%10(=O)(=O)[O]%11[Mo](O9)(=O)(=O)(=O)[O]6%12)(=O)(=O)[O]17)[O]358)(=O)[O]24)(=O)=O)(=O)=O)(=O)=O)=O)=O)(=O)=O.O.O.O.[NH+]12C[N+]3(C[NH+](C1)CN(C3)C2)CN.O.O.O.[NH+]12C[N+]3(C[NH+](C1)CN(C3)C2)CN.O.O.O.[NH+]12C[N+]3(C[NH+](C1)CN(C3)C2)CN.O.O.O.[NH+]12C[N+]3(C[NH+](C1)CN(C3)C2)CN
• Title of publication: <i>catena</i>-Poly[bis[1-(aminomethyl)-7-aza-1,3,5-azoniatricyclo[3.3.1.1^3,7^]decane] [pentacosaoxooctamolybdato-μ-oxo] hexahydrate]
• Authors of publication: Bo Liu; Shi Zhou; Chuan-Bi Li; Ting-ting Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m3117 - m3118
• a: 9.5936 ± 0.0005 Å
• b: 10.5893 ± 0.0006 Å
• c: 10.8918 ± 0.0006 Å
• α: 79.1507 ± 0.0007°
• β: 85.8548 ± 0.0008°
• γ: 71.4513 ± 0.0007°
• Cell volume: 1030.17 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes