Crystallography Open Database

Information card for entry 7109292

Preview

Coordinates	7109292.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MM43
Formula	C21 H22 Cl4 N P Pt
Calculated formula	C21 H22 Cl4 N P Pt
SMILES	c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Pt](Cl)(Cl)(Cl)(Cl)[NH2]C(C)C
Title of publication	Oxidation of anticancer Pt(II) complexes with monodentate phosphane ligands: towards stable but active Pt(IV) prodrugs
Authors of publication	Maria Angeles Medrano; Amparo Alvarez-Valdes; Josefina Perles; Julio Lloret-Fillol; Sandra Munoz-Galvan; Amancio Carnero; Carmen Navarro-Ranninger; Adoracion G. Quiroga
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4806
a	9.0349 ± 0.0008 Å
b	9.8658 ± 0.0009 Å
c	14.1981 ± 0.0013 Å
α	72.771 ± 0.005°
β	75.68 ± 0.004°
γ	71.733 ± 0.004°
Cell volume	1131.09 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0305
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180196 (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 7/10/92.	7109292.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.	7109292.cif
85304	2013-05-06	cif/ Adding structures of 7109292, 7109293 via cif-deposit CGI script.	7109292.cif