Crystallography Open Database

Information card for entry 4300981

Preview

Coordinates	4300981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 Cl2 N2 O4 Pd S2
Calculated formula	C40 H42 Cl2 N2 O4 Pd S2
SMILES	O=S(C)C.[Pd](Cl)(Cl)([n]1ccc(C(c2ccccc2)(O)c2ccccc2)cc1)[n]1ccc(C(c2ccccc2)(O)c2ccccc2)cc1.S(=O)(C)C
Title of publication	"Venetian Blinds" Mechanism of Solvation/Desolvation in Palladium(II) Wheel-and-Axle Organic‒Inorganic Diols
Authors of publication	Bacchi, Alessia; Bosetti, Elsa; Carcelli, Mauro; Pelagatti, Paolo; Rogolino, Dominga; Pelizzi, Giancarlo
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	2
Pages of publication	431 - 442
a	7.6906 ± 0.0003 Å
b	18.5017 ± 0.0008 Å
c	14.5046 ± 0.0005 Å
α	90°
β	106.166 ± 0.002°
γ	90°
Cell volume	1982.24 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Duplicate of	4308394
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210276 (current)	2018-09-01	cif/4/30/ Updating bibliography in entries 4300979-4300988, 4308392-4308401. Marking entries 4300979-4300988 as duplicates of entries 4308392-4308401.	4300981.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4300981.cif
133774	2015-03-10	cif/4/30/ (antanas@echidna.ibt.lt) Updating bibliography for CIFs 4300979, 430098[0-8].	4300981.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300981.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.	4300981.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.	4300981.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.	4300981.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/'	4300981.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300981.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.	4300981.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)	4300981.cif