Crystallography Open Database

Information card for entry 7110067

Preview

Coordinates	7110067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 Br Mn N3 O3
Calculated formula	C14 H9 Br Mn N3 O3
SMILES	[Mn]1(Br)([n]2ccccc2N=[N]1c1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Rapid CO release from a Mn(I) carbonyl complex derived from azopyridine upon exposure to visible light and its phototoxicity toward malignant cells
Authors of publication	Samantha J. Carrington; Indranil Chakraborty; Pradip K. Mascharak
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	11254
a	8.8523 ± 0.0005 Å
b	24.856 ± 0.0015 Å
c	7.1018 ± 0.0004 Å
α	90°
β	107.488 ± 0.001°
γ	90°
Cell volume	1490.4 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180214 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/00.	7110067.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.	7110067.cif
90796	2013-11-18	cif/ Adding structures of 7110067, 7110068 via cif-deposit CGI script.	7110067.cif