Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228590
Preview
| Coordinates | 2228590.cif |
|---|---|
| Structure factors | 2228590.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[tetraaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)] hexaaquacobalt(II) bis[3,5-bis(carboxylatomethoxy)benzoate] tetrahydrate |
|---|---|
| Formula | C46 H66 Co3 N4 O34 |
| Calculated formula | C46 H66 Co3 N4 O34 |
| SMILES | c1ccc2ccc3c4c2[n]1[Co]([n]4ccc3)([OH2])([OH2])([OH2])[OH2].O=C([O-])c1cc(OCC(=O)[O-])cc(c1)OCC(=O)[O-].[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.c1ccc2ccc3c4c2[n]1[Co]([n]4ccc3)([OH2])([OH2])([OH2])[OH2].[O-]C(=O)c1cc(OCC(=O)[O-])cc(OCC(=O)[O-])c1.O.O |
| Title of publication | Bis[tetraaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)] hexaaquacobalt(II) bis[3,5-bis(carboxylatomethoxy)benzoate] tetrahydrate |
| Authors of publication | Song, Hui-Ying; Wang, Xiao-Juan; Qiu, Shi-Zhen; Feng, Yun-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1577 - m1578 |
| a | 7.0924 ± 0.0001 Å |
| b | 20.3779 ± 0.0004 Å |
| c | 20.181 ± 0.0003 Å |
| α | 90° |
| β | 99.063 ± 0.001° |
| γ | 90° |
| Cell volume | 2880.31 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181206 (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 2/22/85. |
2228590.cif 2228590.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. |
2228590.cif 2228590.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228590.cif 2228590.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. | 2228590.cif 2228590.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228590.cif 2228590.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228590.cif 2228590.hkl |
| 5802 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228582, 2228583, 2228584, 2228585, 2228586, 2228587, 2228588, 2228589, 2228590, 2228591 via cif-deposit CGI script. |
2228590.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.