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Information card for entry 1501647
Preview
| Coordinates | 1501647.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H81 Br4 N3 P6 Re3 S4 |
|---|---|
| Calculated formula | C84 H72 Br4 N3 P6 Re3 S4 |
| SMILES | [Re]12345([Re]678([Re]91([S]26)(S4)(S7)(Br)[P](CC[P]9(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(S3)(Br)[P](CC[P]8(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Br)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].N#CC.N#CC.N#CC |
| Title of publication | Synthesis, molecular and electronic structure of an incomplete cuboidal Re3S4 cluster with an unusual quadruplet ground state |
| Authors of publication | Sergey Konchenko; Rosa Llusar; Pavel Petrov; Aleksandr Virovets; Artem Bogomyakov; Carlos Gomez Garcia; Victor Polo |
| Journal of publication | Che. Commun. |
| Year of publication | 2012 |
| Journal volume | 48 |
| Pages of publication | 2713 |
| a | 44.6606 ± 0.0012 Å |
| b | 13.7072 ± 0.0004 Å |
| c | 29.2555 ± 0.0008 Å |
| α | 90° |
| β | 98.463 ± 0.001° |
| γ | 90° |
| Cell volume | 17714.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501647.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 {}' |
1501647.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501647.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501647.cif |
| 34306 | 2012-02-16 | ../uploads/cif-deposit/cod/cif Adding structures of 1501647, 1501648 via cif-deposit CGI script. |
1501647.cif |
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Users of the data should acknowledge the original authors of the
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