Crystallography Open Database

Information card for entry 7106717

Preview

Coordinates	7106717.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,1,2,2-Tetrachloroethane
Chemical name	1,1,2,2-Tetrachloroethane
Formula	C2 H2 Cl4
Calculated formula	C2 H2 Cl4
SMILES	C(C(Cl)Cl)(Cl)Cl
Title of publication	Conformational Polymorphs of 1,1,2,2-Tetrachloroethane: Pressure vs.Temperature
Authors of publication	Maciej Bujak; Dieter Blaser; Andrzej Katrusiak; Roland Boese
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	8769
a	6.1941 ± 0.0009 Å
b	6.186 ± 0.002 Å
c	7.361 ± 0.003 Å
α	90°
β	104.9 ± 0.02°
γ	90°
Cell volume	272.57 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Cell measurement pressure	650000 kPa
Ambient diffracton pressure	650000 kPa
Number of distinct elements	3
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	0.062
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	7106717.cif
180171	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 7/10/67.	7106717.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.	7106717.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106717.cif
24489	2011-08-25	../uploads/cif-deposit/cod/cif Adding structures of 7106716, 7106717 via cif-deposit CGI script.	7106717.cif