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Information card for entry 2232162
Preview
| Coordinates | 2232162.cif |
|---|---|
| Structure factors | 2232162.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[bis(4-bromobenzoato-κ<i>O</i>)zinc]-μ- 1,2-bis(4-pyridyl)ethene-κ^2^<i>N</i>:<i>N</i>'] acetonitrile monosolvate] |
|---|---|
| Formula | C28 H21 Br2 N3 O4 Zn |
| Calculated formula | C28 H21 Br2 N3 O4 Zn |
| SMILES | [Zn](OC(=O)c1ccc(Br)cc1)(OC(=O)c1ccc(Br)cc1)[n]1ccc(cc1)/C=C/c1cc[n](cc1)[Zn]([n]1ccc(cc1)/C=C/c1ccncc1)(OC(=O)c1ccc(Br)cc1)OC(=O)c1ccc(Br)cc1.CC#N.CC#N |
| Title of publication | <i>catena</i>-Poly[[[bis(4-bromobenzoato-κ<i>O</i>)zinc]-μ-1,2-bis(4-pyridyl)ethene-κ^2^<i>N</i>:<i>N</i>'] acetonitrile monosolvate] |
| Authors of publication | Li, Ni-Ya; Sun, Deng-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1553 |
| a | 6.2738 ± 0.0013 Å |
| b | 11.852 ± 0.002 Å |
| c | 19.496 ± 0.004 Å |
| α | 105.25 ± 0.03° |
| β | 94.63 ± 0.03° |
| γ | 99.87 ± 0.03° |
| Cell volume | 1365.8 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0997 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181243 (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 2/23/21. |
2232162.cif 2232162.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. |
2232162.cif 2232162.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232162.cif 2232162.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. | 2232162.cif 2232162.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232162.cif 2232162.hkl |
| 30806 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232162 via cif-deposit CGI script. |
2232162.cif |
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Users of the data should acknowledge the original authors of the
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