Crystallography Open Database

Information card for entry 7103826

Preview

Coordinates	7103826.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	nitrophenylcyclam copper(II) perchlorate
Chemical name	1-(4-nitrophenyl)-1,4,8,11-tetraaza-cyclotetradecane copper(II) perchlorate
Formula	C16 H27 Cl2 Cu N5 O10
Calculated formula	C16 H27 Cl2 Cu N5 O10
SMILES	[Cu]123[N]4(CCC[NH]1CC[NH]2CCC[NH]3CC4)c1ccc(N(=O)=O)cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	A two-channel molecular dosimeter for the optical detection of copper(II)
Authors of publication	Boiocchi, Massimo; Fabbrizzi, Luigi; Licchelli, Maurizio; Sacchi, Donatella; Vázquez, Miguel; Zampa, Cristina
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
Journal issue	15
Pages of publication	1812 - 1813
a	8.688 ± 0.012 Å
b	13.153 ± 0.005 Å
c	21.5 ± 0.02 Å
α	90°
β	108.05 ± 0.06°
γ	90°
Cell volume	2336 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1075
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.1936
Weighted residual factors for all reflections included in the refinement	0.2154
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	7113501
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7103826.cif
180141	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 7/10/38.	7103826.cif
176864	2016-02-24	cif/7/ Fixing bibliographies for entries 7103826 and 7113501. Marking the first as a duplicate of the latter.	7103826.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.	7103826.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103826.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.	7103826.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103826.cif