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Information card for entry 2236681
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| Coordinates | 2236681.cif |
|---|---|
| Structure factors | 2236681.hkl |
| Original IUCr paper | HTML |
| Common name | 2,9-DM-1,10-phen.Hg(SCN)2 |
|---|---|
| Chemical name | (2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato- κ<i>S</i>)mercury(II) |
| Formula | C16 H12 Hg N4 S2 |
| Calculated formula | C16 H12 Hg N4 S2 |
| SMILES | [Hg]1(SC#N)(SC#N)[n]2c3c4[n]1c(ccc4ccc3ccc2C)C |
| Title of publication | (2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>S</i>)mercury(II) |
| Authors of publication | Warad, Ismail; Hadda, Taibi Ben; Hammouti, Belkheir; Haddad, Salim F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m1259 |
| a | 8.1593 ± 0.0004 Å |
| b | 11.2985 ± 0.0005 Å |
| c | 18.9456 ± 0.0009 Å |
| α | 77.205 ± 0.004° |
| β | 84.015 ± 0.004° |
| γ | 89.802 ± 0.004° |
| Cell volume | 1693.55 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0606 |
| Weighted residual factors for all reflections included in the refinement | 0.0657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181288 (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 2/23/66. |
2236681.cif 2236681.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. |
2236681.cif 2236681.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236681.cif 2236681.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. | 2236681.cif 2236681.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236681.cif 2236681.hkl |
| 70281 | 2012-12-21 | cif/ Adding structures of 2236681 via cif-deposit CGI script. |
2236681.cif |
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Users of the data should acknowledge the original authors of the
structural data.