Crystallography Open Database

Information card for entry 7103095

Preview

Coordinates	7103095.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[3.FeCl2](FeCl4)
Formula	C24 H28 Cl6 Fe2 N4 O2
Calculated formula	C24 H28 Cl6 Fe2 N4 O2
SMILES	[Fe]123(Cl)(Cl)[n]4ccccc4C[N]1(CC[N]2(Cc1[n]3cccc1)CC(=O)OC)Cc1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-]
Title of publication	Perylenediimide‒metal ion dyads for photo-induced electron transfer.
Authors of publication	Qvortrup, Katrine; Bond, Andrew D; Nielsen, Anne; McKenzie, Christine J; Kilså, Kristine; Nielsen, Mogens Brøndsted
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	17
Pages of publication	1986 - 1988
a	10.9942 ± 0.0003 Å
b	12.7166 ± 0.0004 Å
c	12.7576 ± 0.0004 Å
α	61.358 ± 0.001°
β	81.489 ± 0.001°
γ	87.309 ± 0.001°
Cell volume	1547.54 ± 0.08 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0864
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180132 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/30.	7103095.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7103095.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103095.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.	7103095.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	7103095.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	7103095.cif
686	2009-04-27	Depositing 857 CIFs from Chem-Comm-2008.	7103095.cif