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Information card for entry 4331621
Preview
| Coordinates | 4331621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C174 H52 Cr2 N2 Pd S4 |
|---|---|
| Calculated formula | C174 H52 Cr2 N2 Pd S4 |
| SMILES | [cH]12[cH]3[Cr]456789%10%112([cH]1[cH]5[cH]6[cH]37)[cH]1[cH]4[cH]%11[cH]%10[cH]9[cH]81.c12c3c4c5c6c7c8c9c%10c%11c8c8c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c4c2c4c(c(c%12%16)c8c7c54)c%17c%202)c2c%19c4c(c5c%14c(c7c8c%12c(c%14c(c%16c1c2c(c%12%16)c4c58)c3c6c9%14)c%107)c%11%13)c%15%18.[Pd]12([S]=C(N(Cc3ccccc3)Cc3ccccc3)S1)[S]=C(N(Cc1ccccc1)Cc1ccccc1)S2.[cH]12[cH]3[cH]4[cH]5[cH]6[cH]1[Cr]1789%1023456[cH]2[cH]%10[cH]9[cH]8[cH]7[cH]12.c12c3c4c5c6c7c8c9c%10c%11c8c8c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c4c2c4c(c(c%12%16)c8c7c54)c%17c%202)c2c%19c4c(c5c%14c(c7c8c%12c(c%14c(c%16c1c2c(c%12%16)c4c58)c3c6c9%14)c%107)c%11%13)c%15%18 |
| Title of publication | Neutral and Ionic Complexes of C60with Metal Dibenzyldithiocarbamates. Reversible Dimerization of C60•-in Ionic Multicomponent Complex [CrI(C6H6)2•+]·(C60•-)·0.5[Pd(dbdtc)2] |
| Authors of publication | Konarev, Dmitri V.; Kovalevsky, Andrey Yu.; Otsuka, Akihiro; Saito, Gunzi; Lyubovskaya, Rimma N. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 25 |
| Pages of publication | 9547 - 9553 |
| a | 10.1819 ± 0.0018 Å |
| b | 15.225 ± 0.003 Å |
| c | 18.331 ± 0.003 Å |
| α | 65.837 ± 0.003° |
| β | 74.733 ± 0.003° |
| γ | 76.867 ± 0.003° |
| Cell volume | 2478.1 ± 0.8 Å3 |
| Cell temperature | 90 ± 1 K |
| Ambient diffraction temperature | 90 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0974 |
| Weighted residual factors for significantly intense reflections | 0.266 |
| Weighted residual factors for all reflections included in the refinement | 0.2792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179419 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/16. |
4331621.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 {}' |
4331621.cif |
| 97749 | 2014-01-29 | cif/ Adding structures of 4331621 via cif-deposit CGI script. |
4331621.cif |
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Users of the data should acknowledge the original authors of the
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