Information card for entry 7215186

Structure parameters

• Formula: Ca2 H62 Na6 O72 W12
• Calculated formula: Ca2 Na6 O72 W12
• SMILES: O=[W]123(O[W]456(O[W]789(O[W]%10(O[W]%11%12(=O)(O[W]%13%14%15(=O)O[W]%16(O1)([O]1[W](O2)(=O)(=O)(O[W]1(O%14)(=O)(O8)=O)[O]39)(O[W]1(O%13)([O]%15%16)(O[W]2([O]%10[W](O%11)(=O)(=O)(O2)[O]%121)(O5)(=O)=O)=O)=O)=O)(O4)([O]67)=O)=O)=O)=O.[Na+].O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[Ca+2].O.[Ca+2].O.O.[Na+].O.[Na+].[Na+].O.O.O.O.O.O.O.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: 15.4078 ± 0.0008 Å
• b: 11.8022 ± 0.0007 Å
• c: 18.1893 ± 0.001 Å
• α: 90°
• β: 109.455 ± 0.006°
• γ: 90°
• Cell volume: 3118.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No