Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226513
Preview
| Coordinates | 2226513.cif |
|---|---|
| Structure factors | 2226513.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(μ-3,5-dinitro-2-oxidobenzoato)-κ^3^O^1^,O^2^:O^1^;κ^3^O^1^:O^1^,O^2^- bis[aqua(2-phenyl-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene- κ^2^<i>N</i>^7^,<i>N</i>^8^)cobalt(II)] |
|---|---|
| Formula | C52 H32 Co2 N12 O16 |
| Calculated formula | C52 H32 Co2 N12 O16 |
| SMILES | c1ccc2c3c(c4ccc[n]5c4c2[n]1[Co]125([O]([Co]45([n]6cccc7c8c(c9ccc[n]4c9c67)[nH]c(n8)c4ccccc4)([O]1C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1O5)[OH2])C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1O2)[OH2])[nH]c(n3)c1ccccc1 |
| Title of publication | Bis(μ-3,5-dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^-bis[aqua(2-phenyl-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-κ^2^<i>N</i>^7^,<i>N</i>^8^)cobalt(II)] |
| Authors of publication | Wang, Xiang-Cheng; Chen, Jing; Wang, Chun-Jie; Li, Chun-Xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m751 - m752 |
| a | 8.2943 ± 0.0004 Å |
| b | 11.0232 ± 0.0005 Å |
| c | 13.6139 ± 0.0007 Å |
| α | 102.69 ± 0.004° |
| β | 107.282 ± 0.004° |
| γ | 90.459 ± 0.004° |
| Cell volume | 1155.9 ± 0.1 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181186 (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 2/22/65. |
2226513.cif 2226513.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. |
2226513.cif 2226513.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226513.cif 2226513.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. | 2226513.cif 2226513.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226513.cif 2226513.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226513.cif 2226513.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226513.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.