Crystallography Open Database

Information card for entry 7106846

Preview

Coordinates	7106846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H80 Br2 Fe Mn Mo N22 O9
Calculated formula	C62 H70 Br2 Fe Mn Mo N22 O9
Title of publication	Spin crossover in the cyanide-bridged MoVMnIII single-chain magnet containing FeII cations
Authors of publication	Jung Hee Yoon; Dae Won Ryu; Sang Yup Choi; Hyoung Chan Kim; Eui Kwan Koh; Jun Tao; Chang Seop Hong
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	10416
a	10.7696 ± 0.0006 Å
b	13.8437 ± 0.0007 Å
c	24.4199 ± 0.0014 Å
α	89.154 ± 0.003°
β	89.071 ± 0.003°
γ	84.376 ± 0.003°
Cell volume	3622.5 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0864
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
180172 (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 7/10/68.	7106846.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.	7106846.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106846.cif
24916	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 7106846, 7106847 via cif-deposit CGI script.	7106846.cif