Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4324422
Preview
| Coordinates | 4324422.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H63 Cl N6 Ni2 O25 S2 Tb2 |
|---|---|
| Calculated formula | C44 H63 Cl N6 Ni2 O25 S2 Tb2 |
| SMILES | [Tb]1234([OH]5[Ni]678([N](Nc9sc%10ccccc%10[n]69)=Cc6c([O]17[Ni]179%10[OH]4[Tb]45([O]8%10c8c([O]4C)cccc8C=[N]1Nc1sc8ccccc8[n]71)(OC(=O)C)([O]=C(O9)C)([OH]C)O)c([O]2C)ccc6)[O]=C(O3)C)(OC(=O)C)([OH]C)[OH]C.Cl(=O)(=O)(=O)[O-].OC.OC.OC |
| Title of publication | Heterometallic Cubanes: Syntheses, Structures, and Magnetic Properties of Lanthanide(III)-Nickel(II) Architectures |
| Authors of publication | Yajie Gao; Lang Zhao; Xuebin Xu; Gong-Feng Xu; Yun-Nan Guo; Jinkui Tang; Zhiliang Liu |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 1304 - 1308 |
| a | 14.38 ± 0.0006 Å |
| b | 26.6616 ± 0.0011 Å |
| c | 14.9053 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5714.6 ± 0.4 Å3 |
| Cell temperature | 186 ± 2 K |
| Ambient diffraction temperature | 186 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179347 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/44. |
4324422.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324422.cif |
| 41130 | 2012-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4324422 via cif-deposit CGI script. |
4324422.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.