Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1517853
Preview
| Coordinates | 1517853.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C194 H158 B2 Co8 F8 N24 Na4 O34 |
|---|---|
| Calculated formula | C179 H137 B2 Co8 F8 N21 Na4 O34 |
| SMILES | [Co]123(Oc4ccccc4C4=[O]1[Na]15678[O]9[Co]%10%11%12([O]%13[Na]%14%15%16%17%18[O]%19[Co]%20%21%22([O](c%23c(C%19=CC=%13c%13[n]%11c(C9=C4)ccc%13)cccc%23)[Na]49%11%13%19[O]%21c%21c(C(=CC%23=[O]%14[Co]%14([O]5C(=CC(=[O]31)c1c(O2)cccc1)c1[n]%14c%23ccc1)(O%10)([n]1ccccc1)[O]%12%17C1=[O]%18[Na]235%10%12[O]%14(C(=[O]%162)[O]%224)[Co]24%16([O]%11C%11=CC%17=[O]9[Co]9(Oc%18ccccc%17%18)(Oc%17ccccc%17C(=[O]%139)C=C9[O]%19[Co]%13%14([O]%10=C(c%10[n]%13c9ccc%10)C=C9[O]%12[Co]%10([O]5C(=CC(=[O]32)c2[n]%16c%11ccc2)c2ccccc2[O]6%10)([O]7c2c9cccc2)([O]81)[n]1ccccc1)(O4)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1)[O]%15%20)cccc%21)[n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.O.[B](F)(F)(F)[F-].n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.O.[B](F)(F)(F)[F-].n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1 |
| Title of publication | New coordination features; a bridging pyridine and the forced shortest non-covalent distance between two CO32−species |
| Authors of publication | Velasco, V.; Aguilà, D.; Barrios, L. A.; Borilovic, I.; Roubeau, O.; Ribas-Ariño, J.; Fumanal, M.; Teat, S. J.; Aromí, G. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 123 |
| a | 18.4101 ± 0.0007 Å |
| b | 17.6277 ± 0.0007 Å |
| c | 30.4003 ± 0.0012 Å |
| α | 90° |
| β | 106.78 ± 0.002° |
| γ | 90° |
| Cell volume | 9445.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1048 |
| Residual factor for significantly intense reflections | 0.0895 |
| Weighted residual factors for significantly intense reflections | 0.263 |
| Weighted residual factors for all reflections included in the refinement | 0.2755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
1517853.cif |
| 130962 | 2015-02-04 | cif/ Updating files of 1517851, 1517852, 1517853 Original log message: Adding full bibliography for 1517851--1517853.cif. |
1517853.cif |
| 124385 | 2014-09-30 | cif/ Adding structures of 1517851, 1517852, 1517853 via cif-deposit CGI script. |
1517853.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.