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Information card for entry 2231146
Preview
| Coordinates | 2231146.cif |
|---|---|
| Structure factors | 2231146.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[dibromidomercury(II)]-μ-3,6-bis(2- pyridylsulfanyl)pyridazine-κ^2^<i>N</i>^3^:<i>N</i>^6^] |
|---|---|
| Formula | C14 H10 Br2 Hg N4 S2 |
| Calculated formula | C14 H10 Br2 Hg N4 S2 |
| SMILES | [Hg](Br)(Br)([n]1c(cccc1)Sc1nnc(cc1)Sc1[n](cccc1)[Hg](Br)Br)[n]1c(Sc2nnc(Sc3ncccc3)cc2)cccc1 |
| Title of publication | <i>catena</i>-Poly[[dibromidomercury(II)]-μ-3,6-bis(2-pyridylsulfanyl)pyridazine-κ^2^<i>N</i>^3^:<i>N</i>^6^] |
| Authors of publication | Zhu, Xue-Hua; Yang, Xiao-Yuan; Song, Rui-Feng; Li, Hai-Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1111 |
| a | 16.393 ± 0.003 Å |
| b | 12.4954 ± 0.0019 Å |
| c | 9.7648 ± 0.0016 Å |
| α | 90° |
| β | 117.444 ± 0.003° |
| γ | 90° |
| Cell volume | 1775.1 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181233 (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 2/23/11. |
2231146.cif 2231146.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. |
2231146.cif 2231146.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231146.cif 2231146.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. | 2231146.cif 2231146.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231146.cif 2231146.hkl |
| 27054 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231146 via cif-deposit CGI script. |
2231146.cif |
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Users of the data should acknowledge the original authors of the
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