Crystallography Open Database

Information card for entry 7108064

Preview

Coordinates	7108064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 Br8 Fe3 N24
Calculated formula	C12 H24 Br8 Fe3 N24
SMILES	c1[n](nnn1C)[Fe]([n]1cn(C)nn1)([n]1cn(C)nn1)([n]1cn(C)nn1)([n]1cn(C)nn1)[n]1cn(C)nn1.Br[Fe](Br)(Br)[Br-].Br[Fe](Br)(Br)[Br-]
Title of publication	A spin crossover ferrous complex with ordered magnetic ferric anions
Authors of publication	Olivier Roubeau; Marco Evangelisti; Eva Natividad
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	7604
a	12.683 ± 0.002 Å
b	12.683 ± 0.002 Å
c	6.798 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	947 ± 0.3 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 2 K
Number of distinct elements	5
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.7378 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180184 (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 7/10/80.	7108064.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.	7108064.cif
61502	2012-07-05	cif/ Adding structures of 7108063, 7108064, 7108065 via cif-deposit CGI script.	7108064.cif