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Information card for entry 7052322
Preview
| Coordinates | 7052322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H58 Cl6 Hg2 I4 N12 |
|---|---|
| Calculated formula | C86 H58 Cl6 Hg2 I4 N12 |
| SMILES | c1cc2=C3c4ccc([nH]4)C(=c4nc(C(=c5[nH]c(=C(c1n2)c1cc[n](cc1)[Hg](I)(I)[n]1ccc(C2=c6ccc(=C(c7nc(=C(c8[nH]c(C(=c9ccc2n9)c2cc[n](cc2)[Hg](I)(I)[n]2ccc3cc2)cc8)c2ccccc2)cc7)c2ccccc2)[nH]6)cc1)cc5)c1ccccc1)cc4)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Porphyrin based metallamacrocycles |
| Authors of publication | Emmanuel Deiters; Véronique Bulach; Mir Wais Hosseini |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2006 |
| Journal volume | 30 |
| Journal issue | 9 |
| Pages of publication | 1289 |
| a | 9.8204 ± 0.0003 Å |
| b | 12.4299 ± 0.0003 Å |
| c | 17.7025 ± 0.0005 Å |
| α | 86.592 ± 0.001° |
| β | 75.992 ± 0.001° |
| γ | 85.872 ± 0.001° |
| Cell volume | 2089.21 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0685 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180077 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/23. |
7052322.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7052322.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052322.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052322.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7052322.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052322.cif |
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Users of the data should acknowledge the original authors of the
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