Crystallography Open Database

Information card for entry 7106119

Preview

Coordinates	7106119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 Cl2 Cu N5 O10
Calculated formula	C30 H29 Cl2 Cu N5 O10
SMILES	[Cu]12([N](Cc3[n]1cccc3)(Cc1[n]2cccc1)c1ccc2c3c(cccc13)C(=O)N(C2=O)CCCC)([N]#CC)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
Title of publication	A pellet-type optical nanomaterial of silica-based naphthalimide-DPA-Cu(II) complexes: recyclable fluorescence detection of pyrophosphate with high sensitivity
Authors of publication	Jun feng Zhang; Minsung Park; WenXiu Ren; Youngmee Kim; Sung-Jin Kim; Jong Hwa Jung; Jong Seung Kim
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3568
a	8.457 ± 0.0017 Å
b	23.015 ± 0.005 Å
c	26.227 ± 0.005 Å
α	71.39 ± 0.03°
β	88.55 ± 0.03°
γ	88.32 ± 0.03°
Cell volume	4835.1 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.4893
Residual factor for significantly intense reflections	0.1256
Weighted residual factors for significantly intense reflections	0.2695
Weighted residual factors for all reflections included in the refinement	0.3846
Goodness-of-fit parameter for all reflections included in the refinement	0.635
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
180165 (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 7/10/61.	7106119.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.	7106119.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106119.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7106119.cif
16277	2011-03-22	../uploads/cif-deposit/cod/cif Adding structures of 7106119 via cif-deposit CGI script.	7106119.cif