Crystallography Open Database

Information card for entry 7107952

Preview

Coordinates	7107952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Cl2 Mg2 N2 O3
Calculated formula	C22 H32 Cl2 Mg2 N2 O3
SMILES	c1(ccccn1)[Mg]([n]1c([Mg]([O]2CCCC2)Cl)cccc1)([O]1CCCC1)Cl.O1CCCC1
Title of publication	The elusive tripodal tris(2-pyridyl)borate ligand: a strongly coordinating tetraarylborate
Authors of publication	Chengzhong Cui; Roger A. Lalancette; Frieder Jakle
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	6930
a	17.1131 ± 0.0002 Å
b	17.1131 ± 0.0002 Å
c	18.5626 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5436.21 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
180183 (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 7/10/79.	7107952.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.	7107952.cif
60905	2012-06-19	cif/ Adding structures of 7107952, 7107953, 7107954, 7107955 via cif-deposit CGI script.	7107952.cif