Crystallography Open Database

Information card for entry 7108742

Preview

Coordinates	7108742.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Copper(ii) difluoride dihydrate 3-chloropyridine
Formula	C5 H8 Cl Cu F2 N O2
Calculated formula	C5 H8 Cl Cu F2 N O2
SMILES	c1[n](cccc1Cl)[Cu](F)(F)([OH2])[OH2]
Title of publication	Antiferromagnetic ordering through a hydrogen-bonded network in the molecular solid CuF2(H2O)2(3-chloropyridine)
Authors of publication	Saul H. Lapidus; Jamie L. Manson; Hyunsoo Park; Alexander J. Clement; Saman Ghannadzadeh; Paul Goddard; Tom Lancaster; Johannes S. Moller; Stephen J. Blundell; Mark T. F. Telling; Jinhee Kang; Myung-Hwan Whangbo; John A. Schlueter
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	499
a	16.4782 ± 0.0003 Å
b	6.8106 ± 0.0001 Å
c	7.6385 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	857.24 ± 0.03 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0212
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
180191 (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 7/10/87.	7108742.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.	7108742.cif
69370	2012-12-14	cif/ Adding structures of 7108740, 7108741, 7108742, 7108743 via cif-deposit CGI script.	7108742.cif