Crystallography Open Database

Information card for entry 7105692

Preview

Coordinates	7105692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113 H95 N7 O32 U6
Calculated formula	C113 H87 N7 O32 U6
Title of publication	New insights into the acid mediated disproportionation of pentavalent uranyl.
Authors of publication	Victor Mougel; Biplab Biswas; Jacques Pecaut; Marinella Mazzanti
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	8648
a	27.4352 ± 0.0004 Å
b	16.325 ± 0.0002 Å
c	28.7642 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	12882.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.1036
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.2655
Weighted residual factors for all reflections included in the refinement	0.2725
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
180160 (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 7/10/56.	7105692.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.	7105692.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105692.cif
3836	2010-11-25	../uploads/cif-deposit/cod/cif Adding structures of 7105690, 7105691, 7105692 via cif-deposit CGI script.	7105692.cif