Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216642
Preview
| Coordinates | 7216642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H22 Br3 N4 O7 Pr |
|---|---|
| Calculated formula | C12 H22 Br3 N4 O7 Pr |
| SMILES | [Pr]12([O]=C(c3[n]2cccc3)N)([O]=C(c2[n]1cccc2)N)([OH2])([OH2])([OH2])([OH2])[OH2].[Br-].[Br-].[Br-] |
| Title of publication | The coordination of lanthanide ions with picolinamide. The influence of different anions |
| Authors of publication | Xue, Jun-Hui; Hua, Xiao-Hui; Yang, Li-Min; Li, Wei-Hong; Xu, Yi-Zhuang; Zhao, Guo-Zhong; Zhang, Gao-Hui; Liu, Ke-Xin; Chen, Jia-Er; Wu, Jin-Guang |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 33 |
| Pages of publication | 7711 |
| a | 29.485 ± 0.006 Å |
| b | 7.878 ± 0.0016 Å |
| c | 20.344 ± 0.004 Å |
| α | 90° |
| β | 103.39 ± 0.03° |
| γ | 90° |
| Cell volume | 4597.1 ± 1.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1693 |
| Weighted residual factors for all reflections included in the refinement | 0.1984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180497 (current) | 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 7/21/66. |
7216642.cif |
| 121622 | 2014-08-08 | cif/ Updating files of 7216635, 7216636, 7216637, 7216638, 7216639, 7216640, 7216641, 7216642 Original log message: Adding full bibliography for 7216635--7216642.cif. |
7216642.cif |
| 117682 | 2014-06-15 | cif/ Adding structures of 7216635, 7216636, 7216637, 7216638, 7216639, 7216640, 7216641, 7216642 via cif-deposit CGI script. |
7216642.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.