Crystallography Open Database

Information card for entry 7107448

Preview

Coordinates	7107448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H117 Co Mo12 N6 O40 P
Calculated formula	C53.5 H116.5 Co Mo12 N6 O40 P
Title of publication	Rational addition of capping groups to the phosphomolybdate Keggin anion [PMo<sub>12</sub>O<sub>40</sub>]<sup>3-</sup> by mild, non-aqueous reductive aggregation
Authors of publication	Ridla Bakri; Andrew Booth; Gavin Harle; Paul S. Middleton; Corinne Wills; William Clegg; Ross W. Harrington; R. John Errington
Journal of publication	Chem. Commun.
Year of publication	2012
Journal volume	48
Pages of publication	2779
a	17.975 ± 0.004 Å
b	22.382 ± 0.009 Å
c	44.296 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	17821 ± 10 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
180178 (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 7/10/74.	7107448.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.	7107448.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107448.cif
34313	2012-02-16	../uploads/cif-deposit/cod/cif Adding structures of 7107448, 7107449, 7107450 via cif-deposit CGI script.	7107448.cif