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Information card for entry 7050698
Preview
| Coordinates | 7050698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H50 Cl2 F6 N2 O6 P2 Pd2 S4 |
|---|---|
| Calculated formula | C50 H50 Cl2 F6 N2 O6 P2 Pd2 S4 |
| SMILES | c12[Pd]3([N](=Cc2c(ccc1)Cl)CC[S]3C)[P](CCCC[P](c1ccccc1)(c1ccccc1)[Pd]12c3cccc(c3C=[N]1CC[S]2C)Cl)(c1ccccc1)c1ccccc1.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-] |
| Title of publication | Cyclopalladated compounds derived from a [C,N,S] terdentate ligand: synthesis, characterization and reactivity. Crystal and molecular structures of [Pd{2-ClC6H3C(H)NCH2CH2SMe}(Cl)] and [{Pd[2-ClC6H3C(H)NCH2CH2SMe]}2{µ-Ph2P(CH2)4PPh2}][CF3SO3]2 |
| Authors of publication | Fernández, Alberto; Vázquez-García, Digna; Fernández, Jesús J.; López-Torres, Margarita; Suárez, Antonio; Castro-Juiz, Samuel; Ortigueira, Juan M.; Vila, José M. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2002 |
| Journal volume | 26 |
| Journal issue | 1 |
| Pages of publication | 105 |
| a | 10.3501 ± 0.0015 Å |
| b | 11.1288 ± 0.0016 Å |
| c | 12.78 ± 0.0019 Å |
| α | 74.691 ± 0.003° |
| β | 82.642 ± 0.003° |
| γ | 82.434 ± 0.003° |
| Cell volume | 1400.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7050698.cif |
| 180060 | 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 7/05/06. |
7050698.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050698.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050698.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. |
7050698.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. |
7050698.cif |
| 725 | 2009-05-14 | cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ | xargs grep -l _atom_site_symetry_multiplicity \ | xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/' |
7050698.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. |
7050698.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/' |
7050698.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050698.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. |
7050698.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) |
7050698.cif |
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