Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7210671
Preview
| Coordinates | 7210671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | mu-aqua-mu-hydroxo-mu-propionato-kappa2-O1,O2- bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate |
|---|---|
| Formula | C29 H32 Cu2 F6 N4 O10 S2 |
| Calculated formula | C29 H32 Cu2 F6 N4 O10 S2 |
| SMILES | [Cu]123([OH][Cu]4([n]5c(c6[n]4cc(cc6)C)ccc(c5)C)([OH2]1)[O]=C(O2)CC)[n]1cc(ccc1c1[n]3cc(cc1)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals. |
| Authors of publication | Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 1966 - 1975 |
| a | 9.1519 ± 0.0006 Å |
| b | 12.255 ± 0.0008 Å |
| c | 16.5318 ± 0.001 Å |
| α | 104.155 ± 0.002° |
| β | 92.966 ± 0.002° |
| γ | 97.551 ± 0.002° |
| Cell volume | 1775.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210671.cif |
| 180437 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/06. |
7210671.cif |
| 89942 | 2013-11-17 | cif/ Adding structures of 7210665, 7210666, 7210667, 7210668, 7210669, 7210670, 7210671 via cif-deposit CGI script. |
7210671.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.