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Information card for entry 4072671
Preview
| Coordinates | 4072671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H53 Cl3 F12 P2 Ru3 |
|---|---|
| Calculated formula | C36 H53 Cl3 F12 P2 Ru3 |
| SMILES | [Ru]12345678([Ru]9%10%11%12%13%14([Ru]%15%16%17%18%19%201(C29)([CH]%10=[C]%15(C3%16)C)[c]1([c]%17([c]%18([c]%19([c]%201C)C)C)C)C)([Cl]4)[c]1([c]%14([c]%13([c]%12([c]%111C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl |
| Title of publication | Redox-Induced Reversible Rearrangement of a Dimetallaallyl Ligand on the Trinuclear Cluster of Ruthenium. Mechanistic Aspects of Formation of the Face-Capping μ3-C3Ring on the Triruthenium Plane |
| Authors of publication | Takao, Toshiro; Moriya, Makoto; Suzuki, Hiroharu |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 6 |
| Pages of publication | 1349 |
| a | 11.9434 ± 0.0002 Å |
| b | 16.1553 ± 0.0003 Å |
| c | 22.2949 ± 0.0003 Å |
| α | 90° |
| β | 96.74 ± 0.0006° |
| γ | 90° |
| Cell volume | 4272.05 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178615 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/26. |
4072671.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 {}' |
4072671.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072671.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072671.cif |
| 45947 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072670, 4072671, 4072672 via cif-deposit CGI script. |
4072671.cif |
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Users of the data should acknowledge the original authors of the
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