Crystallography Open Database

Information card for entry 7106451

Preview

Coordinates	7106451.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(HL)2Fe6Br6
Formula	C46 H48 Br6 Fe6 N12
Calculated formula	C46 H42 Br6 Fe6 N12
SMILES	C1C2(C)C[N]34[Fe]56789%10([N]%111c1ccccc1[NH]1[Fe]%12%13%14%157%11([N]7(C2)c2c(cccc2)[NH]2[Fe]%11%1646%127(Br)[NH]4c6c(cccc6)[N]67CC%12(C[N]%17%18c%19c(cccc%19)[NH]%13[Fe]%13%142%116%17(Br)[Fe]2691%15%18([N](C%12)(c1c(cccc1)[NH]82)[Fe]%10%1647%136([NH]5c1c3cccc1)Br)Br)C)Br)Br
Title of publication	Expanded redox accessibility via ligand substitution in an octahedral Fe6Br6 cluster"
Authors of publication	Harris, T. David; Zhao, Qinliang; Sánchez, Raúl Hernández; Betley, Theodore A.
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	6344 - 6346
a	12.475 ± 0.004 Å
b	12.475 ± 0.004 Å
c	26.82 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	3614.7 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
180168 (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 7/10/64.	7106451.cif
132210	2015-02-21	cif/7/10/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7106451, 7106452.	7106451.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.	7106451.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106451.cif
19741	2011-05-25	../uploads/cif-deposit/cod/cif Adding structures of 7106451, 7106452 via cif-deposit CGI script.	7106451.cif