Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7113593
Preview
| Coordinates | 7113593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [(dppe)Ni('S,S')Ni(L)](PF6)2 |
|---|---|
| Formula | C39 H50 Cl6 F12 N2 Ni2 P4 S2 |
| Calculated formula | C39 H50 Cl6 F12 N2 Ni2 P4 S2 |
| Title of publication | Structure and electronic properties of an asymmetric thiolate-bridged binuclear complex: a model for the active site of acetyl CoA synthase |
| Authors of publication | Wang, Qiang; Blake, Alexander J.; Davies, E. Stephen; McInnes, Eric J. L.; Wilson, Claire; Schröder, Martin |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 24 |
| Pages of publication | 3012 - 3013 |
| a | 9.1028 ± 0.001 Å |
| b | 17.066 ± 0.002 Å |
| c | 16.602 ± 0.002 Å |
| α | 90° |
| β | 92.344 ± 0.002° |
| γ | 90° |
| Cell volume | 2576.9 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7103909 |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7113593.cif |
| 210647 | 2018-09-09 | cif/7/ Updating bibliography in entries 7103909, 7113593. Marking entry 7113593 as a duplicate of entry 7103909. |
7113593.cif |
| 180249 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35. |
7113593.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 {}' |
7113593.cif |
| 115149 | 2014-06-02 | cif/ Adding structures of 7113593 via cif-deposit CGI script. |
7113593.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.