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Information card for entry 4318796
Preview
| Coordinates | 4318796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H26 Cl10 Fe N12 O18 |
|---|---|
| Calculated formula | C49 H24 Cl10 Fe N12 O18 |
| Title of publication | Air-Stable, Electron-Deficient Fe(II) Catalytic Porphyrins. Characterization and Molecular Structures of Rare High Spin Fe(II) Hexacoordinated Porphyrins |
| Authors of publication | Kathleen M. Barkigia; Magali Palacio; Yu Sun; Marc Nogues; Mark W. Renner; François Varret; Pierrette Battioni; Daniel Mansuy; Jack Fajer |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 5647 - 5649 |
| a | 12.001 ± 0.002 Å |
| b | 12.11 ± 0.004 Å |
| c | 12.258 ± 0.003 Å |
| α | 70.51 ± 0.02° |
| β | 88.85 ± 0.02° |
| γ | 73.6 ± 0.02° |
| Cell volume | 1605.7 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1971 |
| Residual factor for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections | 0.2861 |
| Weighted residual factors for all reflections included in the refinement | 0.2428 |
| Goodness-of-fit parameter for all reflections | 1.409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.76 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179267 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/87. |
4318796.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 {}' |
4318796.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318796.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318796.cif |
| 15520 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318796 via cif-deposit CGI script. |
4318796.cif |
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Users of the data should acknowledge the original authors of the
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