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Information card for entry 4314667
Preview
| Coordinates | 4314667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Na(222)][Fe(OEP)(SH)]0.5C6H6 |
|---|---|
| Formula | C57 H84 Fe N6 Na O6 S6 |
| Calculated formula | C57 H84 Fe N6 Na O6 S |
| SMILES | S[Fe]123n4c5c(CC)c(CC)c4C=c4[n]1c(c(CC)c4CC)C=c1n2c(c(c1CC)CC)=Cc1[n]3c(c(c1CC)CC)=C5.c1ccccc1.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[Na]2356781 |
| Title of publication | Hydrosulfide (HS-) Coordination in Iron Porphyrinates |
| Authors of publication | Jeffrey W. Pavlik; Bruce C. Noll; Allen G. Oliver; Charles E. Schulz; W. Robert Scheidt |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 1017 - 1026 |
| a | 21.9682 ± 0.0004 Å |
| b | 23.7269 ± 0.0004 Å |
| c | 24.1203 ± 0.0006 Å |
| α | 90° |
| β | 116.676 ± 0.001° |
| γ | 90° |
| Cell volume | 11234.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0761 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286259 (current) | 2023-09-07 | cif/4 Fixing Z values and formulae |
4314667.cif |
| 179224 | 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 4/31/46. |
4314667.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 {}' |
4314667.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314667.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314667.cif |
| 11788 | 2011-02-22 | cif/4/ Redepositing CIFs that were formally processed with an old version of cif_fix_values script. |
4314667.cif |
| 7810 | 2011-02-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4314667 via cif-deposit CGI script. |
4314667.cif |
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