Crystallography Open Database

Information card for entry 7108265

Preview

Coordinates	7108265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H49 N6 O7.5 Tb2
Calculated formula	C62 H49 N6 O7.5 Tb2
SMILES	O.c12c(cccc1)[N]1=Cc3c(cccc3)O[Tb]34561([N]2=Cc1c(cccc1)O4)[N]1=Cc2c(cccc2)[O]5[Tb]245([N](c7c(cccc7)[N]2=Cc2c(cccc2)O5)=Cc2c(cccc2)O4)([O]6c2c(cccc2)C=[N]3c2c1cccc2)[OH]CC
Title of publication	Electrical-field-induced structural change and charge transfer of lanthanide-salophen complexes assembled on carbon nanotube field effect transistor devices
Authors of publication	Gurvan Magadur; Fatima Bouanis; Evgeny Norman; Regis Guillot; Jean-Sebastien Lauret; Vincent Huc; Costel-Sorin Cojocaru; Talal Mallah
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	9071
a	22.027 ± 0.003 Å
b	23.021 ± 0.003 Å
c	22.557 ± 0.002 Å
α	90°
β	113.134 ± 0.003°
γ	90°
Cell volume	10519 ± 2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
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	0.1122
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1832
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
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
180186 (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 7/10/82.	7108265.cif
122713	2014-09-02	cif/7 Fixing wrong formula/Z values.	7108265.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.	7108265.cif
64480	2012-08-16	cif/ Adding structures of 7108265 via cif-deposit CGI script.	7108265.cif