Information card for entry 7215189

Structure parameters

• Formula: Ba4 H61 Na2 O71.5 W12
• Calculated formula: Ba4 Na2 O71.5 W12
• SMILES: O=[W]123(=O)O[W]45([O]6[W]78(O2)(O[W]29%10(O[W]%11(O[W]%12%13([O]%14[W]%15%16(O[W]%17(O1)(O[W](O[W]6(=O)(O2)(O5)=O)(=O)(O%15)([O]34)[O]%16%17)(O%12)=O)(=O)O[W]1(=O)(=O)([O]%11[W]%14(O1)(=O)(O%13)=O)O%10)(=O)=O)(=O)(O7)[O]89)=O)=O)(=O)=O.[Ba+2].O.[Ba+2].O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.[Ba+2].O.[Ba+2].O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O
• Title of publication: A 3D all-inorganic architecture based on the [H2W12O42]10− building block with different alkaline-earth metal linkers: crystal structures, surface photovoltage and photoluminescent properties
• Authors of publication: Cui, Keyu; Li, Fengyan; Xu, Lin; Wang, Yuchao; Sun, Zhixia; Fu, Honggang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 4721
• a: 11.4467 ± 0.0005 Å
• b: 23.8573 ± 0.0008 Å
• c: 12.462 ± 0.0005 Å
• α: 90°
• β: 110.458 ± 0.004°
• γ: 90°
• Cell volume: 3188.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No