Crystallography Open Database

Information card for entry 7107402

Preview

Coordinates	7107402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 Cl4 Fe4 N4 O8
Calculated formula	C28 H40 Cl4 Fe4 N4 O8
SMILES	C1c2cccc[n]2[Fe]23(Cl)([O]41[Fe]15(Cl)([n]6c(C[O]21[Fe]12(Cl)([n]7c(C[O]32[Fe]24(Cl)([n]3c(C[O]512)cccc3)[OH]C)cccc7)[OH]C)cccc6)[OH]C)[OH]C
Title of publication	Magnetic properties of a novel family of ferrous cubanes
Authors of publication	Francesco Piga; Fabrizio Moro; Itana Krivokapic; Alexander J. Blake; Ruth Edge; Eric J. L. McInnes; Fernando Luis; Marco Evangelisti; David J. Evans; Jonathan McMaster; Joris van Slageren
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	2430
a	16.0765 ± 0.0006 Å
b	16.0765 ± 0.0006 Å
c	29.839 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7712 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
180178 (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 7/10/74.	7107402.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.	7107402.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107402.cif
32430	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 7107402, 7107403 via cif-deposit CGI script.	7107402.cif