Crystallography Open Database

Information card for entry 7106900

Preview

Coordinates	7106900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H87 Cu4 F21 N37 O21 S7
Calculated formula	C89 H78 Cu4 F21 N37 O21 S7
SMILES	c1[n]2c3cc4[n]1[Cu]156([N](N4C)=Cc4[n]1cccc4)[n]1c[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5641[n]1c[n]4c(cc1N([N]5=Cc1[n]6cccc1)C)N(C)[N]1=Cc5cccc[n]5[Cu]5641[n]1c[n]4c(cc1N(C)[N]5=Cc1cccc[n]61)N(C)[N]1=Cc5cccc[n]5[Cu]5241[N](=Cc1cccc[n]51)N3C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.S(=O)(=O)(C(F)(F)F)[O-].C(#N)C.C(#N)C.C(#N)C.C(C)#N.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].C(#N)C
Title of publication	Modulation of self-assembly and magnetism of Cu(II) grids in solution
Authors of publication	Nathalie Parizel; Juan Ramirez; Christophe Burg; Sylvie Choua; Maxime Bernard; Serge Gambarelli; Vincent Maurel; Lydia Brelot; Jean-Marie Lehn; Philippe Turek; Adrian-Mihail Stadler
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	10951
a	23.0185 ± 0.0004 Å
b	20.8028 ± 0.0003 Å
c	28.2909 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	13547.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1665
Residual factor for significantly intense reflections	0.1047
Weighted residual factors for significantly intense reflections	0.294
Weighted residual factors for all reflections included in the refinement	0.3277
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180173 (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 7/10/69.	7106900.cif
171492	2015-12-14	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic and _chemical_name_common tags with placeholder values from multiple entries.	7106900.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.	7106900.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106900.cif
27945	2011-10-10	../uploads/cif-deposit/cod/cif Adding structures of 7106898, 7106899, 7106900 via cif-deposit CGI script.	7106900.cif