Crystallography Open Database

Information card for entry 4060245

Preview

Coordinates	4060245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Fe4 O12 S2
Calculated formula	C22 H18 Fe4 O12 S2
Title of publication	General Synthetic Route to Double-Butterfly Fe/S Cluster Complexes via Reactions of the Dianions {[(μ-CO)Fe2(CO)6]2(μ-SZS-μ)}2-with Electrophiles
Authors of publication	Song, Li-Cheng; Gong, Feng-Hua; Meng, Tao; Ge, Jian-Hua; Cui, Li-Na; Hu, Qing-Mei
Journal of publication	Organometallics
Year of publication	2004
Journal volume	23
Journal issue	4
Pages of publication	823 - 831
a	7.949 ± 0.004 Å
b	8.814 ± 0.004 Å
c	11.157 ± 0.005 Å
α	98.568 ± 0.008°
β	98.011 ± 0.008°
γ	110.77 ± 0.008°
Cell volume	706.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4060241
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209878 (current)	2018-08-17	cif/4/06/02/ Updating bibliography in entries 4060241-4060245.	4060245.cif
178491	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/02.	4060245.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4060245.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4060245.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.	4060245.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060245.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.	4060245.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.	4060245.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/'	4060245.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060245.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.	4060245.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)	4060245.cif