Information card for entry 7104360

Structure parameters

• Formula: Ca6 H80 N10 Na2 O88 P8 W12
• Calculated formula: Ca6 N10 Na2 O88 P8 W12
• SMILES: [Na+].[W]123(=O)(=O)[O]4[Ca]56789([O]2[W]2%10([O]%11[W]%12([O]%13[W]%14%15([O]%16[W]%17([O]%18[W]%19([O]1=P%11%16[O]16[Ca]6%11%16%20%18([O]%19P4(=O)[O]7%11[Ca]47%11%18%19([O]%21[W]%22%23([O]%24[W]%25([O]%26[W]%27%28([O]%29[W]%30(=O)(=O)([O]%31[Ca]%32%33%34%35%36([O]%37%16[Ca]%16%38%131([O]%15P%37(=O)[O]%176)([O]%12P(=O)([O]5%10)[O]8%16[Ca]15%26([O]%28P%31(=O)[O]%35%381)([O]%25P%21(=O)[O]9%185)([O]%11%34P%24%29=[O]1[W]5([O]4%23)(=O)(=O)[O]7P(=O)([O]%33[W]1([O]%30%32)(O5)(=O)=O)[O]%20%19%36)[OH2])[OH2])[OH2])O%27)(=O)=O)(=O)(=O)O%22)(=O)=O)[OH2])[OH2])(O3)(=O)=O)(=O)(=O)O%14)(=O)=O)(=O)(=O)O2)(=O)=O)[OH2].O.O.O.O.O.O.O.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[Na+].O.O.O.O.O.O.O.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
• Title of publication: A novel type of heteropolyoxoanion precursors [[Ca(H2O)]6[P4M6O34]2](12-) (M = WVI, MoVI) constructed by two [P4M6O34](12-) subunits via a rare hexa-calcium cluster.
• Authors of publication: Wang, Jingping; Zhao, Junwei; Ma, Pengtao; Ma, Junchuang; Yang, Linping; Bai, Yan; Li, Mingxue; Niu, Jingyang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 2362 - 2364
• a: 13.773 ± 0.007 Å
• b: 21.669 ± 0.012 Å
• c: 16.636 ± 0.009 Å
• α: 90°
• β: 106.86 ± 0.006°
• γ: 90°
• Cell volume: 4752 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No