Crystallography Open Database

Information card for entry 7106940

Preview

Coordinates	7106940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 Cl N5 O3 Zn
Calculated formula	C44 H42 Cl N5 O3 Zn
SMILES	C1c2cccc3C[N]4(CC[N]5(CC[N]1(Cc1cccc6ccccc16)[Zn]45(Cl)([n]23)ON(=O)=O)Cc1cccc2ccccc12)Cc1cccc2ccccc12
Title of publication	A potent antitumor Zn2+ tetraazamacrocycle complex targeting DNA: the fluorescent recognition, interaction and apoptosis studies
Authors of publication	Jinghan Wen; Cheng-Ying Li; Zhi-Rong Geng; Xiao-Yan Ma; Zhi-Lin Wang
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	11330
a	9.4836 ± 0.0014 Å
b	11.4042 ± 0.0017 Å
c	19.359 ± 0.004 Å
α	99.107 ± 0.003°
β	91.948 ± 0.003°
γ	113.645 ± 0.002°
Cell volume	1882.8 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0881
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	7106940.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.	7106940.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106940.cif
27972	2011-10-12	../uploads/cif-deposit/cod/cif Adding structures of 7106940 via cif-deposit CGI script.	7106940.cif