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Information card for entry 4323130
Preview
| Coordinates | 4323130.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H30 N10 O S6 Ti2 |
|---|---|
| Calculated formula | C20 H30 N10 O S6 Ti2 |
| SMILES | [Ti]123(O[Ti]45(SS5)([S]2[S]34)([n]2cn(cc2)C)[n]2cn(cc2)C)(SS1)([n]1cn(cc1)C)[n]1cn(cc1)C.n1(cncc1)C |
| Title of publication | A Polymeric Binary Titanium(IV) Sulfide and Its Conversion to Molecular Lewis Base Adducts |
| Authors of publication | Atul K. Verma; Jun-Hong Chou; Thomas B. Rauchfuss |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1998 |
| Journal volume | 37 |
| Pages of publication | 5960 - 5963 |
| a | 8.8517 ± 0.0014 Å |
| b | 17.597 ± 0.003 Å |
| c | 19.766 ± 0.003 Å |
| α | 90° |
| β | 99.538 ± 0.003° |
| γ | 90° |
| Cell volume | 3036.3 ± 0.8 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2124 |
| Residual factor for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections | 0.1776 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Goodness-of-fit parameter for all reflections | 1.019 |
| Goodness-of-fit parameter for significantly intense reflections | 1.221 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194619 (current) | 2017-03-30 | cif/4/32/31/ (antanas@echidna.ibt.lt) Removing the _chemical_name_systematic data item from entry 4323130 since it did not contain the systematic name of the compound and the same information was already given in the _audit_update_record data item. |
4323130.cif |
| 179334 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/31. |
4323130.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. |
4323130.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4323130.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4323130.cif |
| 22092 | 2011-07-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4323130 via cif-deposit CGI script. |
4323130.cif |
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