Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4318425
Preview
| Coordinates | 4318425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ru((DPPBT)~2~CH~2~)(DPPBT)]Cl |
|---|---|
| Chemical name | [(bis-(2-diphenylphosphinothiaphenolato)methane) (2-diphenylphosphinothiaphenolato)ruthenium(II)]chloride |
| Formula | C57.5 H54 Cl3 O3 P3 Ru S3 |
| Calculated formula | C57.16 H46 Cl2.32 O2.66667 P3 Ru S3 |
| Title of publication | Dichloromethane Alkylates a Trithiolato-Ruthenium Complex to Yield a Methylene-Bridged Thioether Core. Synthesis and Structural Comparison to the Thiolato-Ruthenium Precursor |
| Authors of publication | Craig A. Grapperhaus; Selma Poturovic; Mark S. Mashuta |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 4309 - 4311 |
| a | 21.5147 ± 0.0007 Å |
| b | 21.5147 ± 0.0007 Å |
| c | 61.015 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 24459 ± 2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.076 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179264 (current) | 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 4/31/84. |
4318425.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 {}' |
4318425.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318425.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318425.cif |
| 15138 | 2011-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4318425 via cif-deposit CGI script. |
4318425.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.