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Information card for entry 1513893
Preview
| Coordinates | 1513893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H26 Cl2 Fe2 O3 Si2 |
|---|---|
| Calculated formula | C26 H26 Cl2 Fe2 O3 Si2 |
| SMILES | [Fe]1234567([Fe]89%10%11([c]%12%13[cH]%11[cH]%10[cH]9[c]8%13[Si]([c]81[cH]5[cH]4[cH]3[c]28[Si]%12(C)C)(C)C)(C6=O)(C#[O])C\7=C\c1ccccc1)C#[O].ClCCl |
| Title of publication | Structures and reactivity of doubly-bridged dicyclopentadienyl dinuclear iron complexes |
| Authors of publication | Zhu, Bo-Lin; Hao, Xiao-Ting; Shi, Wei |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2014 |
| Journal volume | 414 |
| Pages of publication | 21 - 26 |
| a | 19.536 ± 0.006 Å |
| b | 9.562 ± 0.003 Å |
| c | 14.828 ± 0.005 Å |
| α | 90° |
| β | 91.853 ± 0.006° |
| γ | 90° |
| Cell volume | 2768.5 ± 1.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1348 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.1838 |
| Weighted residual factors for all reflections included in the refinement | 0.2271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513893.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 {}' |
1513893.cif |
| 107619 | 2014-03-20 | cif/ Adding structures of 1513893 via cif-deposit CGI script. |
1513893.cif |
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Users of the data should acknowledge the original authors of the
structural data.