Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4316704
Preview
| Coordinates | 4316704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H60 Cl Fe2 Gd N6 O16 |
|---|---|
| Calculated formula | C58 H60 Cl Fe2 Gd N6 O16 |
| SMILES | C1C2(C[N]3=Cc4cccc5c4[O]4[Fe]67893[N](C2)=Cc2cccc3c2[O]7[Gd]27%10%11%12%1349([O]8c4c(C=[N]16)cccc4OC)([O]1c4c(C=[N]6CC8(C[N]9=Cc%14cccc(c%14[O]7[Fe]7%13169[N](C8)=Cc1cccc(c1[O]27)[O]%11C)[O]%12C)C)cccc4[O]%10C)([O]3C)[O]5C)C.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Face-Sharing Heterotrinuclear MII-LnIII-MII (M = Mn, Fe, Co, Zn; Ln = La, Gd, Tb, Dy) Complexes: Synthesis, Structures, and Magnetic Properties |
| Authors of publication | Tomoka Yamaguchi; Jean-Pierre Costes; Yukana Kishima; Masaaki Kojima; Yukinari Sunatsuki; Nicolas Bréfuel; Jean-Pierre Tuchagues; Laure Vendier; Wolfgang Wernsdorfer |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 9125 - 9135 |
| a | 15.779 ± 0.003 Å |
| b | 15.973 ± 0.003 Å |
| c | 24.064 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6065 ± 2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4316704.cif |
| 179247 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/67. |
4316704.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316704.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316704.cif |
| 10210 | 2011-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4316704 via cif-deposit CGI script. |
4316704.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.