Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228858
Preview
| Coordinates | 2228858.cif |
|---|---|
| Structure factors | 2228858.hkl |
| Original IUCr paper | HTML |
| Common name | cobalt(II) 3,5-dinitrosalicylate tetrahydrate |
|---|---|
| Chemical name | <i>catena</i>-Poly[[[diaquacobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)- κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^-[tetraaquacobalt(II)]-μ-(3,5- dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^2^] dihydrate] |
| Formula | C14 H20 Co2 N4 O22 |
| Calculated formula | C14 H20 Co2 N4 O22 |
| SMILES | [Co]12([OH2])([OH2])(Oc3c(cc(N(=O)=O)cc3N(=O)=O)C(=[O]1)O[Co]([OH2])([OH2])([OH2])[OH2])Oc1c(cc(N(=O)=O)cc1N(=O)=O)C(=[O]2)O[Co]([OH2])([OH2])([OH2])([OH2])OC1=[O][Co]2(Oc3c1cc(N(=O)=O)cc3N(=O)=O)([OH2])([OH2])Oc1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O2.O.O.O.O |
| Title of publication | <i>catena</i>-Poly[[[diaquacobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^-[tetraaquacobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^2^] dihydrate] |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | m119 - m120 |
| a | 6.8188 ± 0.0003 Å |
| b | 7.7366 ± 0.0004 Å |
| c | 11.3671 ± 0.0005 Å |
| α | 92.658 ± 0.004° |
| β | 96.313 ± 0.004° |
| γ | 94.515 ± 0.004° |
| Cell volume | 593.26 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0266 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0598 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181209 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/88. |
2228858.cif 2228858.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228858.cif 2228858.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228858.cif 2228858.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228858.cif 2228858.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228858.cif 2228858.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228858.cif 2228858.hkl |
| 10084 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228858 via cif-deposit CGI script. |
2228858.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.