Information card for entry 7104361

Structure parameters

• Formula: Ca6 H100 Mo12 N4 Na8 O110 P8
• Calculated formula: Ca6 Mo12 N4 Na8 O110 P8
• SMILES: [NH4+].[NH4+].O=[Mo]123(=O)[O]4P5(=O)[O]6[Mo]7(=O)(=O)(O[Mo]89(=O)(=O)[O]5[Mo](O2)(O9)(=O)(=O)OP(=O)(O8)[O-])O[Mo]6(O[Mo]4(O3)(=O)(=O)OP(=O)(O1)[O-])(=O)(=O)OP(=O)(O7)[O-].[Ca+2].[Ca+2].O.[Ca+2].O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• 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: 13.427 ± 0.002 Å
• b: 13.814 ± 0.002 Å
• c: 16.79 ± 0.002 Å
• α: 76.641 ± 0.002°
• β: 66.753 ± 0.002°
• γ: 62.278 ± 0.002°
• Cell volume: 2528.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No