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Information card for entry 4116799
Preview
| Coordinates | 4116799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H86 O8 P2 Rh2 |
|---|---|
| Calculated formula | C48 H86 O8 P2 Rh2 |
| SMILES | C1(CCCCC1)[P]([Rh]1234[O]=C(CC)O[Rh]4([O]=C(CC)O1)(OC(CC)=[O]3)([O]=C(CC)O2)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1 |
| Title of publication | Geometrical Difference and Electron Configuration of Lantern-Type Rh24+ and Rh25+ Complexes: X-ray Structural and DFT Study |
| Authors of publication | Takashi Kawamura; Minobu Maeda; Makoto Miyamoto; Hiroshi Usami; Kaori Imaeda; Masahiro Ebihara |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1998 |
| Journal volume | 120 |
| Pages of publication | 8136 - 8142 |
| a | 14.879 ± 0.001 Å |
| b | 9.6043 ± 0.0009 Å |
| c | 19.2032 ± 0.0009 Å |
| α | 90° |
| β | 110.526 ± 0.004° |
| γ | 90° |
| Cell volume | 2570 ± 0.3 Å3 |
| Cell temperature | 126 K |
| Ambient diffraction temperature | 126 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0292 |
| Goodness-of-fit parameter for significantly intense reflections | 1.456 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4116799.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116799.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4116799.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116799.cif |
| 72969 | 2013-02-04 | cif/ Adding structures of 4116799 via cif-deposit CGI script. |
4116799.cif |
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