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Information card for entry 2234950
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| Coordinates | 2234950.cif |
|---|---|
| Structure factors | 2234950.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis(pyridazine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) pyridazine disolvate |
|---|---|
| Formula | C26 H24 N14 Ni S2 |
| Calculated formula | C26 H24 N14 Ni S2 |
| SMILES | [Ni](N=C=S)(N=C=S)([n]1ncccc1)([n]1ncccc1)([n]1ncccc1)[n]1ncccc1.n1ncccc1.n1ncccc1 |
| Title of publication | Tetrakis(pyridazine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) pyridazine disolvate |
| Authors of publication | Wöhlert, Susanne; Wriedt, Mario; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m793 |
| a | 11.2111 ± 0.0009 Å |
| b | 12.033 ± 0.001 Å |
| c | 12.5409 ± 0.001 Å |
| α | 62.287 ± 0.009° |
| β | 88.983 ± 0.01° |
| γ | 88.949 ± 0.01° |
| Cell volume | 1497.4 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181271 (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 2/23/49. |
2234950.cif 2234950.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. |
2234950.cif 2234950.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234950.cif 2234950.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. | 2234950.cif 2234950.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234950.cif 2234950.hkl |
| 61567 | 2012-07-05 | cif/ Adding structures of 2234950 via cif-deposit CGI script. |
2234950.cif |
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Users of the data should acknowledge the original authors of the
structural data.