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Information card for entry 4063425
Preview
| Coordinates | 4063425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H28 B Cl3 Ir N4 O P S2 |
|---|---|
| Calculated formula | C28 H28 B Cl3 Ir N4 O P S2 |
| SMILES | [IrH]12([S]=c3n(ccn3C)[BH]2n2c(=[S]1)n(cc2)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClC(Cl)Cl |
| Title of publication | Metallaboratranes: Bis- and Tris(methimazolyl)borane Complexes of Group 9 Metal Carbonyls and Thiocarbonyls |
| Authors of publication | Crossley, Ian R.; Hill, Anthony F.; Willis, Anthony C. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 2 |
| Pages of publication | 326 |
| a | 9.3509 ± 0.0002 Å |
| b | 9.7847 ± 0.0002 Å |
| c | 19.1038 ± 0.0005 Å |
| α | 92.7592 ± 0.0016° |
| β | 99.6612 ± 0.0011° |
| γ | 110.926 ± 0.0014° |
| Cell volume | 1598.35 ± 0.07 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for all reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0347 |
| Weighted residual factors for all reflections included in the refinement | 0.0347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4063425.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 {}' |
4063425.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063425.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063425.cif |
| 19486 | 2011-05-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4063425 via cif-deposit CGI script. |
4063425.cif |
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Users of the data should acknowledge the original authors of the
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