Crystallography Open Database

Information card for entry 7106937

Preview

Coordinates	7106937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 Fe3 O6 P S4
Calculated formula	C28 H23 Fe3 O6 P S4
SMILES	[Fe]12([Fe]345([Fe]6([S]4CC[S]56)(C#[O])(C#[O])C#[O])([S]1CC[S]23)C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Bio-inspired hydrogenase models: mixed-valence triion complexes as proton reduction catalysts
Authors of publication	Shishir Ghosh; Graeme Hogarth; Katherine B.Holt; Shariff E. Kabir; Ahibur Rahaman; David G. Unwin
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	11222
a	8.799 ± 0.005 Å
b	11.268 ± 0.006 Å
c	16.543 ± 0.009 Å
α	90.571 ± 0.007°
β	90.498 ± 0.014°
γ	109.469 ± 0.008°
Cell volume	1546.2 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1181
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.26
Weighted residual factors for all reflections included in the refinement	0.2787
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
180173 (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 7/10/69.	7106937.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.	7106937.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106937.cif
27969	2011-10-12	../uploads/cif-deposit/cod/cif Adding structures of 7106935, 7106936, 7106937 via cif-deposit CGI script.	7106937.cif