Crystallography Open Database

Information card for entry 4021875

Preview

Coordinates	4021875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Cl O Pd S2
Calculated formula	C21 H19 Cl O Pd S2
SMILES	c1(ccccc1)[S]1Cc2cc(cc3c2[Pd]1(Cl)[S](C3)c1ccccc1)OC
Title of publication	Investigations of Metal-Coordinated Peptides as Supramolecular Synthons
Authors of publication	Warren W. Gerhardt; Marcus Weck
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	6333 - 6341
a	9.335 ± 0.004 Å
b	11.521 ± 0.005 Å
c	17.934 ± 0.008 Å
α	90°
β	99.614 ± 0.006°
γ	90°
Cell volume	1901.6 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4021874
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178396 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/19.	4021875.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021875.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4021875.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021875.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4021875.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.	4021875.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.	4021875.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4021875.cif