Crystallography Open Database

Information card for entry 7109453

Preview

Coordinates	7109453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 F3 Fe I2 N4 O6 S
Calculated formula	C34 H24 F3 Fe I2 N4 O6 S
SMILES	[Fe]1234([N](=Cc5c(ccc(I)c5)O3)c3cccc5c3[n]1ccc5)[n]1c3c([N]2=Cc2c(ccc(I)c2)O4)cccc3ccc1.C(F)(F)(F)S(=O)(=O)[O-].CO
Title of publication	Abrupt spin crossover in an iron(III) quinolylsalicylaldimine complex: structural insights and solvent effects
Authors of publication	David J. Harding; Wasinee Phonsri; Phimphaka Harding; Ian A. Gass; Keith S.Murray; Boujemaa Moubaraki; John D. Cashion; Lujia Liu; Shane G. Telfer
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	6340
a	12.2488 ± 0.0005 Å
b	12.3956 ± 0.0004 Å
c	12.8192 ± 0.0009 Å
α	70.108 ± 0.005°
β	87.581 ± 0.006°
γ	68.745 ± 0.005°
Cell volume	1698.4 ± 0.17 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.116
Residual factor for significantly intense reflections	0.0969
Weighted residual factors for significantly intense reflections	0.2574
Weighted residual factors for all reflections included in the refinement	0.3105
Goodness-of-fit parameter for all reflections included in the refinement	1.221
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180198 (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 7/10/94.	7109453.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.	7109453.cif
86344	2013-06-21	cif/ Adding structures of 7109453, 7109454, 7109455 via cif-deposit CGI script.	7109453.cif