Crystallography Open Database

Information card for entry 7106223

Preview

Coordinates	7106223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 I4 N6 O12 Ru S2
Calculated formula	C30 H32 I4 N6 O12 Ru S2
SMILES	[Ru]12(N=C=[S][I]I)([n]3ccc(cc3c3[n]1ccc(c3)C(=O)O)C(=O)O)([n]1ccc(cc1c1[n]2ccc(C(=O)O)c1)C(=O)O)N=C=[S][I]I.OC.OC.OC.CO
Title of publication	Halogen bonding - a key step in charge recombination of the dye-sensitized solar cell
Authors of publication	Matti Tuikka; Pipsa Hirva; Kari Rissanen; Jouko Korppi-Tommola; Matti Haukka
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	4499
a	9.4272 ± 0.0006 Å
b	10.9639 ± 0.0007 Å
c	21.8249 ± 0.0013 Å
α	89.605 ± 0.003°
β	81.177 ± 0.003°
γ	72.8 ± 0.003°
Cell volume	2127.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
180166 (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 7/10/62.	7106223.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.	7106223.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106223.cif
17020	2011-04-01	../uploads/cif-deposit/cod/cif Adding structures of 7106223 via cif-deposit CGI script.	7106223.cif