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Information card for entry 7005114
Preview
| Coordinates | 7005114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H55 Hg N7 S4 |
|---|---|
| Calculated formula | C42 H55 Hg N7 S4 |
| SMILES | C1(=C2c3cccnc3c3c2cccn3)S[Hg]2(SC(=C3c4cccnc4c4c3cccn4)S2)S1.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.CC#N |
| Title of publication | A stepwise approach to the formation of heterometallic discrete complexes and infinite architectures. |
| Authors of publication | Baudron, Stéphane A; Hosseini, Mir Wais; Kyritsakas, Nathalie; Kurmoo, Mohamedally |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 11 |
| Pages of publication | 1129 - 1139 |
| a | 11.9427 ± 0.0004 Å |
| b | 13.0629 ± 0.0005 Å |
| c | 14.7549 ± 0.0006 Å |
| α | 77.514 ± 0.002° |
| β | 71.562 ± 0.002° |
| γ | 81.054 ± 0.002° |
| Cell volume | 2122.59 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179755 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/51. |
7005114.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7005114.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005114.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005114.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005114.cif |
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