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Information card for entry 2235452
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| Coordinates | 2235452.cif |
|---|---|
| Structure factors | 2235452.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[<i>N</i>-(pyridin-4-yl)isonicotinamide- κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)cobalt(II) |
|---|---|
| Formula | C24 H22 Co N8 O4 S2 |
| Calculated formula | C24 H22 Co N8 O4 S2 |
| SMILES | [Co]([n]1ccc(cc1)NC(=O)c1ccncc1)([n]1ccc(cc1)NC(=O)c1ccncc1)(N=C=S)(N=C=S)([OH2])[OH2] |
| Title of publication | Diaquabis[<i>N</i>-(pyridin-4-yl)isonicotinamide-κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)cobalt(II) |
| Authors of publication | Uebler, Jacob W.; LaDuca, Robert L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m867 |
| a | 7.0651 ± 0.0004 Å |
| b | 9.3943 ± 0.0005 Å |
| c | 10.5943 ± 0.0006 Å |
| α | 81.433 ± 0.001° |
| β | 76.343 ± 0.001° |
| γ | 71.697 ± 0.001° |
| Cell volume | 646.58 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235452.cif 2235452.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. |
2235452.cif 2235452.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235452.cif 2235452.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. | 2235452.cif 2235452.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235452.cif 2235452.hkl |
| 63921 | 2012-08-10 | cif/ Adding structures of 2235452 via cif-deposit CGI script. |
2235452.cif |
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Users of the data should acknowledge the original authors of the
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