Crystallography Open Database

Information card for entry 7107560

Preview

Coordinates	7107560.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Et2PHCuIphen
Formula	C16 H19 Cu I N2 P
Calculated formula	C16 H19 Cu I N2 P
SMILES	I[Cu]1([PH](CC)CC)[n]2c3c(ccc4ccc[n]1c34)ccc2
Title of publication	Neutral copper-phosphido-borane complexes: Synthesis, characterization, and catalytic activity in Csp-P bond formation
Authors of publication	Ibrahim Abdellah; Elise Bernoud; Jean-Francois Lohier; Carole Alayrac; Loic Toupet; Christine Lepetit; Annie-Claude Gaumont
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	4088
a	7.63 ± 0.004 Å
b	15.462 ± 0.009 Å
c	14.75 ± 0.008 Å
α	90°
β	91.94 ± 0.04°
γ	90°
Cell volume	1739.1 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
180179 (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 7/10/75.	7107560.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.	7107560.cif
50943	2012-04-02	../uploads/cif-deposit/cod/cif Adding structures of 7107560, 7107561, 7107562 via cif-deposit CGI script.	7107560.cif