Crystallography Open Database

Information card for entry 7105568

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Coordinates	7105568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C142 H164 N28 O14 S14 Ti2
Calculated formula	C142 H157 N28 O14 S14 Ti2
SMILES	[Ti]12345Sc6c(C(=O)Nc7ccc(Nc8nc(nc(n8)Nc8ccc(NC(=O)c9c%10S[Ti]%11%12%13(Sc%10ccc9)Sc9c(C(=O)Nc%10ccc(Nc%14nc(nc(n%14)Nc%14ccc(NC(=O)c%15c(S4)c(S5)ccc%15)cc%14)Nc4ccc(NC(=O)c5c(S%12)c(S%13)ccc5)cc4)cc%10)cccc9S%11)cc8)Nc4ccc(NC(=O)c5c(S2)c(S3)ccc5)cc4)cc7)cccc6S1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.S(=O)(C)C.S(=O)(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
Title of publication	A banana-shaped dinuclear complex with a tris(benzene-o-dithiolato) ligand.
Authors of publication	Hupka, Florian; Hahn, F. Ekkehardt
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	21
Pages of publication	3744 - 3746
a	14.6767 ± 0.001 Å
b	21.0095 ± 0.0012 Å
c	25.8753 ± 0.0014 Å
α	84.555 ± 0.004°
β	78.851 ± 0.004°
γ	87.166 ± 0.004°
Cell volume	7788.8 ± 0.8 Å³
Cell temperature	153 ± 1 K
Ambient diffraction temperature	153 ± 1 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	0.1273
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.2341
Weighted residual factors for all reflections included in the refinement	0.2586
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180159 (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 7/10/55.	7105568.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.	7105568.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105568.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7105568.cif