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Information card for entry 7050234
Preview
| Coordinates | 7050234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tentacular tetratitanate |
|---|---|
| Chemical name | (μ4-2,2-bis(hydroxymethyl)-1,3-propanediolato(O,O',O'',O'''))-tetrakis(μ2-ethoxo)-octakis(ethoxy)-tetra-titanium |
| Formula | C29 H68 O16 Ti4 |
| Calculated formula | C29 H68 O16 Ti4 |
| Title of publication | General principles driving the chemical reactivity of titanium(IV) alkoxides |
| Authors of publication | Frédérique Biechel; Julien Dubuc; Marc Henry |
| Journal of publication | New J. Chem. |
| Year of publication | 2004 |
| Journal volume | 28 |
| Journal issue | 6 |
| Pages of publication | 764 - 769 |
| a | 9.5168 ± 0.0003 Å |
| b | 13.4861 ± 0.0007 Å |
| c | 17.8842 ± 0.0009 Å |
| α | 99.008 ± 0.009° |
| β | 90.923 ± 0.009° |
| γ | 105.676 ± 0.009° |
| Cell volume | 2178.6 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.103 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections | 2.265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.518 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7050234.cif |
| 194606 | 2017-03-30 | cif/7/05/ (antanas@kurmis) Replacing the "µ" substring with the "\m" substring in the _chemical_name_systematic data item value in entries 7050233, 7050234, 7052506. |
7050234.cif |
| 180056 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/02. |
7050234.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. |
7050234.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050234.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050234.cif |
| 7477 | 2011-01-18 | cif/7/ Updating (redepositing) the rest of the series-7 files that had non-ASCII symbols in them. Hopefully these are the last instances of non-ASCII text creeped into COD (the new cif-tools should cnvert non-ASCII symbols into XML entities or flag them as errors). |
7050234.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7050234.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7050234.cif |
| 151 | 2008-02-23 | 20 files corrected. |
7050234.cif |
| 23 | 2008-01-27 | Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ | xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ | tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ | xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ | utf8-to-cif \ | perl -pe "s/€/\\\\/g" \ | fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded. |
7050234.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7050234.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050234.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7050234.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7050234.cif |
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Users of the data should acknowledge the original authors of the
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