Crystallography Open Database

Information card for entry 7105344

Preview

Coordinates	7105344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H28 Cl2 N2 Ni O8 S2
Calculated formula	C12 H28 Cl2 N2 Ni O8 S2
SMILES	[O-]Cl(=O)(=O)=O.[Ni]123[NH](CC(C)(C)[S]2C)CC[NH]1CC(C)(C)[S]3C.[O-]Cl(=O)(=O)=O
Title of publication	A square-planar Ni(II) complex with an N2S2 donor set similar to the active centre of nickel-containing superoxide dismutase and its reaction with superoxide.
Authors of publication	Nakane, Daisuke; Kuwasako, Shin-ich; Tsuge, Michiharu; Kubo, Minoru; Funahashi, Yasuhiro; Ozawa, Tomohiro; Ogura, Takashi; Masuda, Hideki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	12
Pages of publication	2142 - 2144
a	17.864 ± 0.004 Å
b	8.569 ± 0.002 Å
c	13.909 ± 0.003 Å
α	90°
β	107.176 ± 0.003°
γ	90°
Cell volume	2034.2 ± 0.8 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173 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 significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7105344.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.	7105344.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105344.cif
1086	2010-04-11	cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories.	7105344.cif