Crystallography Open Database

Information card for entry 7104867

Preview

Coordinates	7104867.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu(II)-BPBA-MeOH
Formula	C16 H23 Cl2 Cu N3 O9
Calculated formula	C17 H24 Cl2 Cu N3 O9
SMILES	[Cu]12([OH]C)[N](Cc3[n]1cccc3)(Cc1[n]2cccc1)C(C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Construction of a square-planar hydroperoxo-copper(II) complex inducing a higher catalytic reactivity
Authors of publication	Fujii, Tatsuya; Naito, Asako; Yamaguchi, Syuhei; Wada, Akira; Funahashi, Yasuhiro; Jitsukawa, Koichiro; Nagatomo, Shigenori; Kitagawa, Teizo; Masuda, Hideki
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	21
Pages of publication	2700 - 2701
a	13.7793 ± 0.0005 Å
b	19.3635 ± 0.0006 Å
c	17.3317 ± 0.0007 Å
α	90°
β	106.171 ± 0.002°
γ	90°
Cell volume	4441.4 ± 0.3 Å³
Cell temperature	293.2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.551
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210675 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7104867-7104868, 7113685-7113686. Marking entries 7113685-7113686 as duplicates of entries 7104867-7104868.	7104867.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7104867.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.	7104867.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104867.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104867.cif
841	2009-11-13	cif/7/ Adding files for the Chem-Comm-2003_18-22/ deposition.	7104867.cif