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Information card for entry 4115568
Preview
| Coordinates | 4115568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ti4_BHMPC_CHCL3 |
|---|---|
| Formula | C131 H162 Cl18 O49 Ti8 |
| Calculated formula | C131 H108 Cl18 O49 Ti8 |
| Title of publication | Molecular Recognition of Titanium(IV) Alkoxides by 2,6-Bis(hydroxymethyl)-p-cresol in the Crystal Engineering of Hybrid Organic-Inorganic Networks |
| Authors of publication | Adel Rammal; Frédéric Brisach; Marc Henry |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 5612 - 5613 |
| a | 12.8922 ± 0.0004 Å |
| b | 14.1422 ± 0.0004 Å |
| c | 22.8758 ± 0.0004 Å |
| α | 81.271 ± 0.006° |
| β | 77.401 ± 0.006° |
| γ | 81.55 ± 0.006° |
| Cell volume | 3995.1 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.164 |
| Residual factor for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections | 0.429 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections | 5.682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.264 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178926 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55. |
4115568.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. |
4115568.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115568.cif |
| 69160 | 2012-12-03 | cif/ Adding structures of 4115568 via cif-deposit CGI script. |
4115568.cif |
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