Crystallography Open Database

Information card for entry 7105213

Preview

Coordinates	7105213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H48 Cl4 O9 Th
Calculated formula	C12 H32 Cl4 O7 Th
Title of publication	Convenient access to the anhydrous thorium tetrachloride complexes ThCl(4)(DME)(2), ThCl(4)(1,4-dioxane)(2) and ThCl(4)(THF)(3.5) using commercially available and inexpensive starting materials.
Authors of publication	Cantat, Thibault; Scott, Brian L.; Kiplinger, Jaqueline L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	6
Pages of publication	919 - 921
a	10.744 ± 0.005 Å
b	10.896 ± 0.005 Å
c	13.9 ± 0.006 Å
α	99.515 ± 0.005°
β	107.115 ± 0.005°
γ	92.69 ± 0.005°
Cell volume	1525.9 ± 1.1 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	0.661
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
189272 (current)	2016-12-20	cif/7/10/52/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 7105213, 7105214.	7105213.cif
189270	2016-12-20	cif/7/10/52/ (antanas@echidna.ibt.lt) Moving all atoms from disorder site B/2 (assembly/group) to the previously unused disorder site A/2 since atoms in disorder sites A/1 and B/2 seem to be simultaneously occupying the same site.	7105213.cif
189269	2016-12-20	cif/7/10/52/ (antanas@echidna.ibt.lt) Changing the atom name from "O8" to "O8'" in the depositor comment message.	7105213.cif
189268	2016-12-20	cif/7/10/52/ (antanas@echidna.ibt.lt) Changing atom type of atom 'O8'' from 'C' to 'O' in entry 7105213.	7105213.cif
180156	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 7/10/52.	7105213.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.	7105213.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105213.cif
1006	2010-02-21	cif/7/ Adding data extracted in Chem-Comm-2010_6-8/ processing directory.	7105213.cif