Information card for entry 7228353

Structure parameters

• Formula: C4 H72 N4 Na8 Nb10 Ni3 O60
• Calculated formula: C4 H16 N4 Na8 Nb10 Ni3 O60
• SMILES: C1[NH2][Ni]234([NH2]C1)[O]1[Nb]567(=O)O[Nb]89%10(O[Nb]%11%121(=O)[O]1%136%10[Nb]6(=O)(O8)(O5)[O]5[Nb]1(O9)(=O)(O%12)[O]18[Nb]9%10%12(=O)O[Nb]%14%15%16(=O)O[Nb]%17%18%19(=O)O[Nb]%20%21([O]27[Ni]2%131([O]3%11[Nb](=O)(O%14)([O]4%20)(O9)[O]%10%16%17%212)[O]6%19[Ni]158([NH2]CC[NH2]1)[O]%12%18)(=O)O%15)=O.[Na+].[Na+].O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A Ni-containing decaniobate incorporating organic ligands: synthesis, structure, and catalysis for allylic alcohol epoxidation
• Authors of publication: Li, Li; Niu, Yanjun; Dong, Kaili; Ma, Pengtao; Zhang, Chao; Niu, Jingyang; Wang, Jingping
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 46
• Pages of publication: 28696
• a: 12.5635 ± 0.0008 Å
• b: 12.9279 ± 0.0009 Å
• c: 13.137 ± 0.0009 Å
• α: 61.859 ± 0.001°
• β: 63.642 ± 0.001°
• γ: 61.223 ± 0.001°
• Cell volume: 1582.83 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No