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Information card for entry 2011683
Preview
| Coordinates | 2011683.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C57 H49 Fe N9 O15 S3 |
|---|---|
| Calculated formula | C57 H49 Fe N9 O15 S3 |
| SMILES | [Fe]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.[N-]1C(=O)c2ccccc2S1(=O)=O.N1C(=O)c2ccccc2S1(=O)=O.[N-]1C(=O)c2ccccc2S1(=O)=O.O.O.O.O.O.O |
| Title of publication | A saccharinate-iron(II) complex with a free saccharin molecule present: [Fe(phen)~3~]sac~2~.sacH.6H~2~O |
| Authors of publication | Deng, Robert M. K.; Simon, Sabitha; Dillon, Keith B.; Goeta, Andres E. |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Pages of publication | 04 - 06 |
| a | 16.113 ± 0.004 Å |
| b | 19.079 ± 0.005 Å |
| c | 17.227 ± 0.004 Å |
| α | 90° |
| β | 92.873 ± 0.005° |
| γ | 90° |
| Cell volume | 5289 ± 2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2011683.cif |
| 125874 | 2014-10-25 | cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page. |
2011683.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2011683.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. |
2011683.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2011683.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/' |
2011683.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2011683.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. |
2011683.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) |
2011683.cif |
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Users of the data should acknowledge the original authors of the
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