Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7012145
Preview
| Coordinates | 7012145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H48 B2 F8 O2 P2 Ru2 S2 |
|---|---|
| Calculated formula | C58 H46 B2 F8 O2 P2 Ru2 S2 |
| SMILES | [Ru]1234567([Ru]89%10%11%12([S]1c1ccccc1[S]28)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]23[cH]4[cH]5[cH]6[cH]72)[cH]9[cH]%10[cH]%11[cH]%121)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].Oc1ccc(O)cc1 |
| Title of publication | Synthesis of the first non-carbonyl cisoid fulvalene complexes with an Ru–Ru bond bridged by thiolate ligands |
| Authors of publication | Watanabe, Masanobu; Sato, Masaru; Kai, Masahiro |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 4 |
| Pages of publication | 651 |
| a | 10.5 ± 0.0005 Å |
| b | 14.046 ± 0.0007 Å |
| c | 20.385 ± 0.001 Å |
| α | 94.024 ± 0.002° |
| β | 97.434 ± 0.002° |
| γ | 107.514 ± 0.002° |
| Cell volume | 2824 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1086 |
| Residual factor for significantly intense reflections | 0.0811 |
| Weighted residual factors for significantly intense reflections | 0.2508 |
| Weighted residual factors for all reflections included in the refinement | 0.27 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275158 (current) | 2022-05-07 | cif/7/01/21/ Replaced the '¥' sequences with backslash symbols ('\') in multiple data values in entries 7012141-7012146. |
7012145.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7012145.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012145.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012145.cif |
| 7477 | 2011-01-18 | cif/7/ Updating (redepositing) the rest of the series-7 files that had non-ASCII symbols in them. Hopefully these are the last instances of non-ASCII text creeped into COD (the new cif-tools should cnvert non-ASCII symbols into XML entities or flag them as errors). |
7012145.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7012145.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012145.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.