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Information card for entry 2234295
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| Coordinates | 2234295.cif |
|---|---|
| Structure factors | 2234295.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-acetylpyridine-κ<i>N</i>)bis(methanol- κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) |
|---|---|
| Formula | C18 H22 N4 Ni O4 S2 |
| Calculated formula | C18 H22 N4 Ni O4 S2 |
| SMILES | C(=N[Ni]([n]1cc(ccc1)C(=O)C)([OH]C)(N=C=S)([n]1cc(ccc1)C(=O)C)[OH]C)=S |
| Title of publication | Bis(3-acetylpyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) |
| Authors of publication | Werner, Julia; Boeckmann, Jan; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m441 - m442 |
| a | 7.7088 ± 0.0007 Å |
| b | 14.6893 ± 0.0009 Å |
| c | 9.6887 ± 0.0008 Å |
| α | 90° |
| β | 96.782 ± 0.01° |
| γ | 90° |
| Cell volume | 1089.44 ± 0.15 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181264 (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 2/23/42. |
2234295.cif 2234295.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. |
2234295.cif 2234295.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234295.cif 2234295.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. | 2234295.cif 2234295.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234295.cif 2234295.hkl |
| 55562 | 2012-05-05 | cif/ Adding structures of 2234295 via cif-deposit CGI script. |
2234295.cif |
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Users of the data should acknowledge the original authors of the
structural data.