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Information card for entry 4116471
Preview
| Coordinates | 4116471.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Co(OEP)]~2~C~60~O^.^CHCl~3~ |
|---|---|
| Formula | C133 H89 Cl3 Co2 N8 O |
| Calculated formula | C133 H89 Cl2.994 Co2 N8 O0.727 |
| Title of publication | Interaction of Curved and Flat Molecular Surfaces. The Structures of Crystalline Compounds Composed of Fullerene (C60, C60O, C70, and C120O) and Metal Octaethylporphyrin Units |
| Authors of publication | Marilyn M. Olmstead; David A. Costa; Kalyani Maitra; Bruce C. Noll; Shane L. Phillips; Pamela M. Van Calcar; Alan L. Balch |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 7090 - 7097 |
| a | 14.846 ± 0.003 Å |
| b | 21.06 ± 0.005 Å |
| c | 29.249 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9145 ± 4 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1133 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections | 0.1844 |
| Weighted residual factors for significantly intense reflections | 0.1548 |
| Goodness-of-fit parameter for all reflections | 1.063 |
| Goodness-of-fit parameter for significantly intense reflections | 1.122 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178935 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64. |
4116471.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. |
4116471.cif |
| 72586 | 2013-01-22 | cif/ Adding structures of 4116471 via cif-deposit CGI script. |
4116471.cif |
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