Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7228353
Preview
Coordinates | 7228353.cif |
---|---|
Original paper (by DOI) | HTML |
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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
197132 (current) | 2017-06-01 | cif/ Adding structures of 7228353 via cif-deposit CGI script. |
7228353.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.