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Information card for entry 2231156
Preview
| Coordinates | 2231156.cif |
|---|---|
| Structure factors | 2231156.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(cyanido-κ<i>C</i>){6,6'-dimethoxy-2,2'-[<i>o</i>- phenylenebis(nitrilomethanylylidene)]diphenolato- κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III) acetonitrile monosolvate |
|---|---|
| Formula | C25 H23 Co N4 O5 |
| Calculated formula | C25 H23 Co N4 O5 |
| SMILES | COc1cccc2c1O[Co]13(C#N)([N](=C2)c2ccccc2[N]1=Cc1c(c(ccc1)OC)O3)[OH2].N#CC |
| Title of publication | Aqua(cyanido-κ<i>C</i>){6,6'-dimethoxy-2,2'-[<i>o</i>-phenylenebis(nitrilomethanylylidene)]diphenolato-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}cobalt(III) acetonitrile monosolvate |
| Authors of publication | Lin, Yang; Li, Guang-Ming; Chen, Peng; Yan, Peng-Fei; Hou, Guang-Feng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1162 |
| a | 10.829 ± 0.002 Å |
| b | 13.209 ± 0.003 Å |
| c | 18.906 ± 0.006 Å |
| α | 90° |
| β | 118.3 ± 0.02° |
| γ | 90° |
| Cell volume | 2381.1 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181233 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/11. |
2231156.cif 2231156.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231156.cif 2231156.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231156.cif 2231156.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. | 2231156.cif 2231156.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231156.cif 2231156.hkl |
| 27064 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231156 via cif-deposit CGI script. |
2231156.cif |
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Users of the data should acknowledge the original authors of the
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