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Information card for entry 4300097
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| Coordinates | 4300097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Na[Co(PyPePRSO2)2].H2O.CH3OH |
|---|---|
| Formula | C21 H30 Co N4 Na O8 S2 |
| Calculated formula | C21 H30 Co N4 Na O8 S2 |
| SMILES | c1cccc2C(N3[Co]45([n]12)([n]1ccccc1C(N4CC(C)(C)S5(=O)=O)=O)S(=O)(C(C)(C3)C)=O)=O.[Na+].O.OC |
| Title of publication | Co(III) Complexes with Coordinated Carboxamido Nitrogens and Thiolato Sulfurs as Models for Co-Containing Nitrile Hydratase and Their Conversion to the Corresponding Sulfinato Species |
| Authors of publication | Laurie A. Tyler; Juan C. Noveron; Marilyn M. Olmstead; Pradip K. Mascharak |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 357 - 362 |
| a | 9.7489 ± 0.0011 Å |
| b | 13.1151 ± 0.0013 Å |
| c | 20.998 ± 0.003 Å |
| α | 90° |
| β | 100.481 ± 0.011° |
| γ | 90° |
| Cell volume | 2640 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.103 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 120081 (current) | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4300097.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4300097.cif |
| 19557 | 2011-05-18 | cif/4 More CIFs and SQL data updated from Inorg. Chem. 2000 downloaded files |
4300097.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4300097.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4300097.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4300097.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4300097.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4300097.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4300097.cif |
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Users of the data should acknowledge the original authors of the
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