Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1512733
Preview
| Coordinates | 1512733.cif |
|---|
| Formula | C92 H108 Cu8 N8 Na4 O84 |
|---|---|
| Calculated formula | C92 H107.4 Cu8 N8 Na4 O83.2 |
| SMILES | [Cu]1234OC(=O)C[N]53CC3[O]2[Cu]267[OH][Cu]89%10[O]%11[Cu]%12%13([OH]1)OC(=O)c1c(C[N]%12(CC%11C[N]%10(Cc%10c(cccc%10)C(=O)O8)CC(=O)[O]9[Na]([O]7C(=O)C[N]6(C3)Cc3c(C(=O)O2)cccc3)([OH2])[O]2=C3[O]6[Cu]789OC(=O)C[N]9(CC9[O]8[Cu]8%10%11[OH][Cu]%12%14%15[O]%16[Cu]%17%18([OH]7)OC(=O)c7c(C[N]%17(CC%16C[N]%15(Cc%15c(cccc%15)C(=O)O%12)CC(=O)[O]%14[Na]([O]%12=C([O]4[Na]4%12([OH2][Na]26([OH2]4)([OH2])[OH2])([OH2])[OH2])c2c(cccc2)C5)([O]%11C(=O)C[N]%10(C9)Cc2c(C(=O)O8)cccc2)[OH2])CC(=O)O%18)cccc7)Cc2ccccc32)CC(=O)O%13)cccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Synthesis, crystal structure, magnetic and electrochemical studies of two copper complexes with carboxylate rich dinucleating ligand |
| Authors of publication | Rebecca A. Joy; Hadi Arman; Shengchang Xiang; Ghezai T. Musie |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 393 |
| Pages of publication | 220 - 228 |
| a | 14.177 ± 0.003 Å |
| b | 18.009 ± 0.004 Å |
| c | 18.663 ± 0.005 Å |
| α | 110.287 ± 0.002° |
| β | 103.704 ± 0.003° |
| γ | 102.243 ± 0.002° |
| Cell volume | 4109.6 ± 1.7 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 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 | 0.0893 |
| Residual factor for significantly intense reflections | 0.0839 |
| Weighted residual factors for significantly intense reflections | 0.1957 |
| Weighted residual factors for all reflections included in the refinement | 0.1982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512733.cif |
| 90808 | 2013-11-18 | cif/ Adding structures of 1512733 via cif-deposit CGI script. |
1512733.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.