Crystallography Open Database

Information card for entry 7108526

Preview

Coordinates	7108526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 Cl2 N5 O13 V
Calculated formula	C22 H29 Cl2 N5 O13 V
SMILES	C1c2cccc[n]2[V]234(OC(=O)C[N]3(CC[N]12Cc1cccc[n]41)Cc1cccc[nH+]1)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
Title of publication	An aqueous non-heme Fe(IV)oxo complex with a basic group in the second coordination sphere
Authors of publication	Mads Sorensen Vad; Anders Lennartson; Anne Nielsen; Jeffrey Harmer; John E. McGrady; Cathrine Frandsen; Steen Morup; Christine J. McKenzie
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	10880
a	13.503 ± 0.0008 Å
b	14.0714 ± 0.0009 Å
c	14.6794 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2789.2 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
180189 (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 7/10/85.	7108526.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.	7108526.cif
68088	2012-10-17	cif/ Adding structures of 7108526 via cif-deposit CGI script.	7108526.cif