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Information card for entry 4313851
Preview
| Coordinates | 4313851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H51 B2 F8 N4 P3 Re |
|---|---|
| Calculated formula | C49 H51 B2 F8 N4 P3 Re |
| SMILES | [Re]12([P](c3ccccc3)(CC(C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C |
| Title of publication | New Paramagnetic Re(II) Compounds with Nitrile and Cyanide Ligands Prepared by Homolytic Scission of Dirhenium Complexes |
| Authors of publication | Eric J. Schelter; Jitendra K. Bera; John Bacsa; José Ramón Galán-Mascarós; Kim R. Dunbar |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 4256 - 4258 |
| a | 13.368 ± 0.003 Å |
| b | 18.656 ± 0.004 Å |
| c | 19.765 ± 0.004 Å |
| α | 90° |
| β | 91.08 ± 0.03° |
| γ | 90° |
| Cell volume | 4928.4 ± 1.8 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0647 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4313851.cif |
| 179204 | 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 4/31/38. |
4313851.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313851.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313851.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' ) & |
4313851.cif |
| 6921 | 2011-01-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4313851 via cif-deposit CGI script. |
4313851.cif |
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