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Information card for entry 4116605
Preview
| Coordinates | 4116605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H42 Cl6 Cu2 F12 N6 O2 P2 |
|---|---|
| Calculated formula | C41 H40 Cl6.01 Cu2 F12 N6 O2 P2 |
| Title of publication | Crystal Structure and Reversible O2-Binding of a Room Temperature Stable μ-η2:η2-Peroxodicopper(II) Complex of a Sterically Hindered Hexapyridine Dinucleating Ligand |
| Authors of publication | Masahito Kodera; Kou Katayama; Yoshimitsu Tachi; Koji Kano; Shun Hirota; Shuhei Fujinami; Masatatu Suzuki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 11006 - 11007 |
| a | 14.003 ± 0.003 Å |
| b | 15.695 ± 0.003 Å |
| c | 12.6 ± 0.004 Å |
| α | 98.56 ± 0.02° |
| β | 96.49 ± 0.02° |
| γ | 69.32 ± 0.02° |
| Cell volume | 2556.4 ± 1.2 Å3 |
| Cell temperature | 288.2 K |
| Ambient diffraction temperature | 288.2 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 significantly intense reflections | 0.0799 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Goodness-of-fit parameter for significantly intense reflections | 1.625 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116605.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. |
4116605.cif |
| 72732 | 2013-01-26 | cif/ Adding structures of 4116605 via cif-deposit CGI script. |
4116605.cif |
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