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Information card for entry 4313636
Preview
| Coordinates | 4313636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | mu2-[(Difluoro)silanediyl]-bis[dicarbonyl(eta5-cyclopentadienyl)iron(II))] |
|---|---|
| Formula | C14 H10 F2 Fe2 O4 Si |
| Calculated formula | C14 H10 F2 Fe2 O4 Si |
| SMILES | [Si](F)(F)([Fe]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15)[Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45 |
| Title of publication | Silylene-Bridged Dinuclear Iron Complexes [Cp(OC)2Fe]2SiX2 (X = H, F, Cl, Br, I). Synthesis, Molecular Structure, Vibrational Spectroscopy, and Theoretical Studies |
| Authors of publication | Matthias Vögler; Ioana Pavel; Marco Hofmann; Damien Moigno; Martin Nieger; Wolfgang Kiefer; Wolfgang Malisch |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3274 - 3284 |
| a | 7.719 ± 0.0001 Å |
| b | 16.9176 ± 0.0002 Å |
| c | 11.6193 ± 0.0002 Å |
| α | 90° |
| β | 98.5 ± 0.001° |
| γ | 90° |
| Cell volume | 1500.66 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0179 |
| Residual factor for significantly intense reflections | 0.0164 |
| Weighted residual factors for significantly intense reflections | 0.0432 |
| Weighted residual factors for all reflections included in the refinement | 0.0436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192782 (current) | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4313636.cif |
| 179198 | 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 4/31/36. |
4313636.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 {}' |
4313636.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313636.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313636.cif |
| 6705 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313636 via cif-deposit CGI script. |
4313636.cif |
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Users of the data should acknowledge the original authors of the
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