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Information card for entry 2234544
Preview
| Coordinates | 2234544.cif |
|---|---|
| Structure factors | 2234544.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[bis(3-acetylpyridine-κ<i>N</i>)cadmium]-di-μ- selenocyanato-κ^2^<i>N</i>:<i>Se</i>;κ^2^<i>Se</i>:<i>N</i>] |
|---|---|
| Formula | C16 H14 Cd N4 O2 Se2 |
| Calculated formula | C16 H14 Cd N4 O2 Se2 |
| SMILES | [Cd]1([n]2cc(ccc2)C(=O)C)([n]2cc(ccc2)C(=O)C)(N=C=[Se])([Se]C#[N])[Se]C#[N][Cd]([Se]C#[N]1)([n]1cccc(c1)C(=O)C)[n]1cc(ccc1)C(=O)C |
| Title of publication | <i>catena</i>-Poly[[bis(3-acetylpyridine-κ<i>N</i>)cadmium]-di-μ-selenocyanato-κ^2^<i>N</i>:<i>Se</i>;κ^2^<i>Se</i>:<i>N</i>] |
| 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 | 5 |
| Pages of publication | m704 |
| a | 5.9447 ± 0.0003 Å |
| b | 18.7233 ± 0.001 Å |
| c | 8.7548 ± 0.0005 Å |
| α | 90° |
| β | 94.02 ± 0.004° |
| γ | 90° |
| Cell volume | 972.05 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (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 2/23/45. |
2234544.cif 2234544.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. |
2234544.cif 2234544.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234544.cif 2234544.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. | 2234544.cif 2234544.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234544.cif 2234544.hkl |
| 60011 | 2012-06-14 | cif/ Adding structures of 2234544 via cif-deposit CGI script. |
2234544.cif |
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Users of the data should acknowledge the original authors of the
structural data.