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Information card for entry 4309131
Preview
| Coordinates | 4309131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C46H30N4CoCl |
|---|---|
| Formula | C46 H30 Cl Co N4 |
| Calculated formula | C46 H30 Cl Co N4 |
| SMILES | [Co]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)/C=C/Cl |
| Title of publication | Aqueous Reductive Dechlorination of Chlorinated Ethylenes with Tetrakis(4-carboxyphenyl)porphyrin Cobalt |
| Authors of publication | Joseph M. Fritsch; Kristopher McNeill |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 4852 - 4861 |
| a | 10.0398 ± 0.0016 Å |
| b | 16.148 ± 0.003 Å |
| c | 21.493 ± 0.003 Å |
| α | 90° |
| β | 94.38 ± 0.003° |
| γ | 90° |
| Cell volume | 3474.3 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179129 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/91. |
4309131.cif |
| 134198 | 2015-03-20 | cod/ (robertas@burundukas) The values of the tag '_exptl_crystal_density_meas' were modified, if they contained units or temperature. New tags for their temperatures were created. |
4309131.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 {}' |
4309131.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309131.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309131.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309131.cif |
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Users of the data should acknowledge the original authors of the
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