Crystallography Open Database

Information card for entry 7106902

Preview

Coordinates	7106902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H84 Ca Cl8 Mn4 N6 O20
Calculated formula	C72 H76 Ca Mn4 N6 O20
Title of publication	Towards models of the oxygen-evolving complex (OEC) of photosystem II: a Mn4Ca cluster of relevance to low oxidation states of the OEC
Authors of publication	Evangelia S. Koumousi; Shreya Mukherjee; Christine M. Beavers; Simon J. Teat; George Christou; Theocharis C. Stamatatos
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	11128
a	27.7602 ± 0.0009 Å
b	27.4445 ± 0.0008 Å
c	22.1179 ± 0.0006 Å
α	90°
β	96.006 ± 0.002°
γ	90°
Cell volume	16758.4 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.091
Weighted residual factors for significantly intense reflections	0.2788
Weighted residual factors for all reflections included in the refinement	0.2968
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	7106902.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.	7106902.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106902.cif
27947	2011-10-10	../uploads/cif-deposit/cod/cif Adding structures of 7106902 via cif-deposit CGI script.	7106902.cif