Information card for entry 7041645

Structure parameters

• Formula: C4 H53 Fe3 K3 N4 Na2 Nb25 O93
• Calculated formula: C4 H20 Fe3.0001 K3 N4 Na2 Nb24.9999 O93
• SMILES: C(C[NH3+])[NH3+].C(C[NH3+])[NH3+].[K+].O.[K+].O.[Na+].O.[Na+].O.O.O.O1[Nb]234([O]56[Fe]78[O]9%10[Fe]%11%12[O]%13%14[Nb]%15%16%17(=O)[O]%18[Nb]%19%209(=O)O[Nb]9%21%22([O]%237[Nb]7(=O)(O9)(O[Nb]9%23(=O)(O%21)O[Nb]%21%23%24([O]%258[Nb]8%26[O]%11[Nb]%11%27%28%18(=O)[O]%19[Nb]%25(=O)([O]%27[Nb]%18%19%25(=O)[O]%27%26[Nb]%26%29(=O)([O]%24[Nb]%24%30%31%32([O]%33([Fe]%345([O]5%35[Nb]%36%37%33([O]%31[Nb]%31(O[Nb]%335(=O)(O[Nb]5%38(O[Nb]%13(O[Nb]([O]%15%11)(O[Nb]%27(O%18)(=O)(O%31)O%29)([O]%28%19)=O)(=O)(O%16)O[Nb]%11%14(=O)([O]%13[Nb]%10([O]3[Nb]3%13([O]%12%34)([O]2[Nb]%35([O]%383)(O%33)(O%37)=O)([O]5%11)=O)(O7)(=O)O%20)O%17)=O)O%36)(=O)[O]%26%32)=O)[O]8%30)[Nb]16([O]%21%24)(=O)O9)=O)O%25)(O%23)O%22)=O)O4)=O)=O.[K+].O.O.O.O.O.O.O.O.O.O.O
• Title of publication: {Fe3Nb25} cluster based on an Fe-centred Keggin unit.
• Authors of publication: Liang, Zhijie; Wang, Ke; Zhang, Dongdi; Ma, Pengtao; Niu, Jingyang; Wang, Jingping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 1368 - 1371
• a: 16.251 ± 0.003 Å
• b: 16.27 ± 0.005 Å
• c: 26.665 ± 0.005 Å
• α: 95.865 ± 0.005°
• β: 98.824 ± 0.003°
• γ: 119.937 ± 0.003°
• Cell volume: 5904 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1429
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2547
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No