Information card for entry 7022690

Structure parameters

• Formula: C20 H116 Cu5 N20 Na6 Nb12 O56
• Calculated formula: C20 H80 Cu5 N20 Na6 Nb12 O56
• SMILES: [Nb]1234(O[Nb]567(O[Nb]89(O[Nb]%10%11(O[Nb]%12(O[Nb](O5)(O%10)(=O)([O]269%11%12)O4)(O1)([O]8[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2)=O)(=[O][Cu]12([NH2]CC[NH2]2)[NH2]CC[NH2]1)O7)(O3)=O)=O)=O.[Nb]1234(O[Nb]567(O[Nb]89(O[Nb]%10%11(O[Nb]%12(O[Nb](O5)(O%10)(=O)([O]269%11%12)O4)(O1)([O]8[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2)=O)(=[O][Cu]12([NH2]CC[NH2]2)[NH2]CC[NH2]1)O7)(O3)=O)=O)=O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.C1C[NH2][Cu]2([NH2]CC[NH2]2)[NH2]1
• Title of publication: Self-assembly and photocatalytic property of germanoniobate [H6Ge4Nb16O56]10-: encapsulating four {GeO4} tetrahedra within a {Nb16} cage.
• Authors of publication: Shen, Jian-Qiang; Yao, Shuang; Zhang, Zhi-Ming; Wu, Hai-Hong; Zhang, Tian-Zhan; Wang, En-Bo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5812 - 5817
• a: 13.092 ± 0.003 Å
• b: 20.171 ± 0.004 Å
• c: 17.283 ± 0.004 Å
• α: 90°
• β: 100.25 ± 0.03°
• γ: 90°
• Cell volume: 4491.2 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No