Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7044144
Preview
Coordinates | 7044144.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C95 H144 Fe6 N6 O21 Tb |
---|---|
Calculated formula | C95 H144 Fe6 N6 O21 Tb |
SMILES | [Tb]12345([OH]C)([OH2])[O](C)[Fe]678[N](=Cc9c(O6)c(cc(c9)C(C)(C)C)C(C)(C)C)O[Fe]69%10[O](C)[Fe]%11%12(Oc%13c(cc(C(C)(C)C)cc%13C(C)(C)C)C=[N]%11O7)([O]5[N]5[Fe]7%11(O[N]%13[Fe]%14(Oc%15c(C=%13)cc(C(C)(C)C)cc%15C(C)(C)C)(O[N]%13[Fe]([O]4[N]6=Cc4c(O9)c(C(C)(C)C)cc(C(C)(C)C)c4)(Oc4c(C=%13)cc(C(C)(C)C)cc4C(C)(C)C)([O]17%14)([OH]%12)[O]%11C)[O]2C)Oc1c(C=5)cc(C(C)(C)C)cc1C(C)(C)C)[O]38%10 |
Title of publication | Unprecedented Family of Heterometallic LnІІІ[18-Metallacrown-6] Complexes: Syntheses, Structures and Magnetic Properties |
Authors of publication | yang, wei; Yang, Hua; Zeng, Suyuan; Li, DaCheng; Dou, Jianmin |
Journal of publication | Dalton Trans. |
Year of publication | 2017 |
a | 18.8513 ± 0.0018 Å |
b | 19.2733 ± 0.0019 Å |
c | 20.608 ± 0.002 Å |
α | 70.24 ± 0.001° |
β | 76.591 ± 0.002° |
γ | 68.825 ± 0.001° |
Cell volume | 6519.2 ± 1.1 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0949 |
Residual factor for significantly intense reflections | 0.0513 |
Weighted residual factors for significantly intense reflections | 0.1246 |
Weighted residual factors for all reflections included in the refinement | 0.1346 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7044144.html
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.