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Information card for entry 4313940
Preview
| Coordinates | 4313940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H144 N10 Re6 S14 |
|---|---|
| Calculated formula | C70 N10 Re6 S14 |
| SMILES | C(=N[Re]1234567[S]8[Re]9%10%11%12%135(N=C=S)[S]5[Re]%14%15%16%17%18%11(N=C=S)[S]%11[Re]%19%20%214%16([S]1[Re]68%12%17%20(N=C=S)([S]9%14)[S]%15%19)([S]2[Re]7%135%18%11%21(N=C=S)[S]3%10)N=C=S)=S.C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Preparation, Structures, and Redox and Emission Characteristics of the Isothiocyanate Complexes of Hexarhenium(III) Clusters [Re6(μ3-E)8(NCS)6]4- (E = S, Se) |
| Authors of publication | Takashi Yoshimura; Zhong-Ning Chen; Ai Itasaka; Masaaki Abe; Yoichi Sasaki; Shoji Ishizaka; Noboru Kitamura; Spartak S. Yarovoi; Sergey F. Solodovnikov; Vladimir E. Fedorov |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 4857 - 4863 |
| a | 14.464 ± 0.007 Å |
| b | 22.059 ± 0.006 Å |
| c | 16.642 ± 0.008 Å |
| α | 90° |
| β | 113.62 ± 0.03° |
| γ | 90° |
| Cell volume | 4865 ± 4 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Goodness-of-fit parameter for significantly intense reflections | 2.518 |
| 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. |
4313940.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. |
4313940.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313940.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313940.cif |
| 7012 | 2011-01-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4313940 via cif-deposit CGI script. |
4313940.cif |
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