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Information card for entry 7050078
Preview
| Coordinates | 7050078.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-nitrosyl-(5-(4'pyridyl)-10,15,20-trisphenyl-porphyrin)- tetrachloro-ruthenate(III) tetrabutylamonium dichloroform solvate |
|---|---|
| Formula | C61 H67 Cl10 N7 O Ru |
| Calculated formula | C61 H67 Cl10 N7 O Ru |
| SMILES | [Ru](Cl)(Cl)(Cl)(Cl)(N=O)[n]1ccc(C2=c3nc(cc3)C(=c3[nH]c(=C(c4nc(=C(c5[nH]c2cc5)c2ccccc2)cc4)c2ccccc2)cc3)c2ccccc2)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Pyridylporphyrins peripherally coordinated to ruthenium-nitrosyls, including the water-soluble Na4[Zn·4′TPyP{RuCl4(NO)}4]: synthesis and structural characterization |
| Authors of publication | Gianferrara, Teresa; Serli, Barbara; Zangrando, Ennio; Iengo, Elisabetta; Alessio, Enzo |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2005 |
| Journal volume | 29 |
| Journal issue | 7 |
| Pages of publication | 895 |
| a | 10.833 ± 0.003 Å |
| b | 13.688 ± 0.004 Å |
| c | 22.584 ± 0.004 Å |
| α | 96.46 ± 0.02° |
| β | 96.06 ± 0.03° |
| γ | 106.02 ± 0.02° |
| Cell volume | 3165.4 ± 1.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1053 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1685 |
| Weighted residual factors for all reflections included in the refinement | 0.2005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180054 (current) | 2016-03-25 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/00. |
7050078.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050078.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050078.cif |
| 1650 | 2010-10-21 | cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs. |
7050078.cif |
| 1648 | 2010-10-21 | cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ | while read -a line; \ do \ L=$(echo ${line[1]} \ | awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 | tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format). |
7050078.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. |
7050078.cif |
| 325 | 2008-04-01 | 5 CIFs more checked and fixed. Several in multiple-bibliography-bad.txt were previously fixed and have been removed from this file. |
7050078.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/' |
7050078.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050078.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. |
7050078.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) |
7050078.cif |
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Users of the data should acknowledge the original authors of the
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