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Information card for entry 4321197
Preview
| Coordinates | 4321197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H64 I2 O4 P4 Rh2 S4 |
|---|---|
| Calculated formula | C72 H64 I2 O4 P4 Rh2 S4 |
| SMILES | I[Rh]1([P](CCSc2ccc(SCC[P]([Rh](I)([P](CCSc3ccc(SCC[P]1(c1ccccc1)c1ccccc1)cc3)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(c1ccccc1)c1ccccc1)cc2)(c1ccccc1)c1ccccc1)(C#[O])C#[O] |
| Title of publication | Neutral Macrocycles via Halide-Induced Ring Opening of Binuclear Condensed Intermediates |
| Authors of publication | Felicia M. Dixon; Adam H. Eisenberg; Joshua R. Farrell; Chad A. Mirkin; Louise M. Liable-Sands; Arnold L. Rheingold |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 3432 - 3433 |
| a | 11.389 ± 0.0008 Å |
| b | 15.1604 ± 0.0011 Å |
| c | 20.34 ± 0.002 Å |
| α | 90° |
| β | 94.6132 ± 0.0013° |
| γ | 90° |
| Cell volume | 3500.6 ± 0.5 Å3 |
| Cell temperature | 153.2 K |
| Ambient diffraction temperature | 153.2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0895 |
| Weighted residual factors for all reflections | 0.074 |
| Goodness-of-fit parameter for all reflections | 0.749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.22 |
| 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. |
4321197.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 {}' |
4321197.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321197.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321197.cif |
| 18547 | 2011-05-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4321197 via cif-deposit CGI script. |
4321197.cif |
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Users of the data should acknowledge the original authors of the
structural data.