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Information card for entry 2018500
Preview
| Coordinates | 2018500.cif |
|---|---|
| Structure factors | 2018500.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis{μ-1,2-bis[4-(pyridin-3-yl)phenoxy]ethane- κ^2^<i>N</i>:<i>N</i>'}bis[dibromidomercury(II)] |
|---|---|
| Formula | C48 H40 Br4 Hg2 N4 O4 |
| Calculated formula | C48 H40 Br4 Hg2 N4 O4 |
| SMILES | Br[Hg]1(Br)[n]2cccc(c2)c2ccc(OCCOc3ccc(cc3)c3ccc[n](c3)[Hg]([n]3cccc(c3)c3ccc(OCCOc4ccc(cc4)c4ccc[n]1c4)cc3)(Br)Br)cc2 |
| Title of publication | The structures of three Hg~2~<i>X</i>~4~<i>L</i>~2~ macrocycles {<i>X</i> = Cl, Br and I, and <i>L</i> = 1,2-bis[4-(pyridin-3-yl)phenoxy]ethane} assembled from ether-bridged dipyridyl ligands |
| Authors of publication | Wu, Dan; Qin, Na; Liu, Qi-Kui; Ma, Jian-Ping; Dong, Yu-Bin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m156 - m160 |
| a | 9.021 ± 0.004 Å |
| b | 11.096 ± 0.004 Å |
| c | 11.914 ± 0.005 Å |
| α | 81.812 ± 0.005° |
| β | 78.764 ± 0.005° |
| γ | 81.635 ± 0.005° |
| Cell volume | 1149.2 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0511 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180854 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018500.cif 2018500.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2018500.cif 2018500.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018500.cif 2018500.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. | 2018500.cif 2018500.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018500.cif 2018500.hkl |
| 61657 | 2012-07-05 | cif/ Adding structures of 2018499, 2018500, 2018501 via cif-deposit CGI script. |
2018500.cif |
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Users of the data should acknowledge the original authors of the
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