Crystallography Open Database

Information card for entry 7107485

Preview

Coordinates	7107485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H40 Cl2 O3 P2 S2 Zr
Calculated formula	C33 H32 Cl2 O2 P2 S2 Zr
SMILES	C12=P(c3ccccc3)(c3ccccc3)S[Zr]1([O]1CCCC1)([O]1CCCC1)([S]=P2(c1ccccc1)c1ccccc1)(Cl)Cl
Title of publication	Transmetalation of Nucleophilic Carbene Fragment: from Early to Late Transition Metals
Authors of publication	Marie Fustier-Boutignon; Hadrien Heuclin; Xavier Frederic Le Goff; Nicolas Mezailles
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	3306 - 3308
a	12.072 ± 0.001 Å
b	12.072 ± 0.001 Å
c	22.609 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	2853.5 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7107485.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.	7107485.cif
42882	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 7107485, 7107486 via cif-deposit CGI script.	7107485.cif