Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4316050
Preview
| Coordinates | 4316050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H44 Cl8 F6 Fe4 N2 O18 S6 |
|---|---|
| Calculated formula | C34 H44 Cl8 F6 Fe4 N2 O18 S6 |
| Title of publication | Secondary Coordination Sphere Interactions within the Biomimetic Iron Azadithiolate Complexes Related to Fe-Only Hydrogenase: Dynamic Measure of Electron Density about the Fe Sites |
| Authors of publication | Yu-Chiao Liu; Ling-Kuang Tu; Tao-Hung Yen; Gene-Hsiang Lee; Shu-Ting Yang; Ming-Hsi Chiang |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 6409 - 6420 |
| a | 13.85 ± 0.0007 Å |
| b | 15.4903 ± 0.0008 Å |
| c | 16.5784 ± 0.0009 Å |
| α | 103.572 ± 0.001° |
| β | 95.571 ± 0.001° |
| γ | 95.879 ± 0.001° |
| Cell volume | 3412.2 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1504 |
| Residual factor for significantly intense reflections | 0.0942 |
| Weighted residual factors for significantly intense reflections | 0.2644 |
| Weighted residual factors for all reflections included in the refinement | 0.3064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179240 (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 4/31/60. |
4316050.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 {}' |
4316050.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316050.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316050.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4316050.cif |
| 9225 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4316050 via cif-deposit CGI script. |
4316050.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.