Crystallography Open Database

Information card for entry 7105498

Preview

Coordinates	7105498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 Fe N14 S2
Calculated formula	C34 H24 Fe N14 S2
SMILES	c1cccc2c3[n](nc(c4ccccn4)n3n3cccc3)[Fe]3([n]12)(N=C=S)([n]1ccccc1c1[n]3nc(c2ccccn2)n1n1cccc1)N=C=S
Title of publication	Spin crossover in co-crystallised 2 ∶ 1 cis∶trans [FeII(pldpt)2(NCS)2] occurs only in ⅓ of the iron centres
Authors of publication	Kitchen, Jonathan A.; Jameson, Guy N. L.; Tallon, Jeffery L.; Brooker, Sally
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	18
Pages of publication	3200 - 3202
a	9.0442 ± 0.0005 Å
b	9.3305 ± 0.0004 Å
c	10.5023 ± 0.0005 Å
α	101.242 ± 0.002°
β	98.868 ± 0.002°
γ	90.785 ± 0.002°
Cell volume	857.98 ± 0.07 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 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	0.0492
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
180158 (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 7/10/54.	7105498.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.	7105498.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105498.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.	7105498.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7105498.cif