Crystallography Open Database

Information card for entry 7109317

Preview

Coordinates	7109317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H72 N6 Na6 O6 S6
Calculated formula	C84 H72 N6 Na6 O6 S6
SMILES	[Na]1234[S](C)c5c(cccc5)[N]3=Cc3c(cccc3)[O]13[Na]1567[S](C)c8c(cccc8)[N]6=Cc6c(cccc6)[O]21[Na]126[S](C)c8c(cccc8)N72=Cc2c(cccc2)[O]51[Na]125[S](C)c7c(cccc7)[N]5=Cc5c(cccc5)[O]16[Na]1567[S](C)c8c(cccc8)[N]6=Cc6c(cccc6)[O]21[Na]123[S](C)c3c(cccc3)N72=Cc2c(cccc2)[O]514
Title of publication	Sodium cubane and double-cubane aggregates of hybridised salicylaldimines and their transmetallation to nickel for catalytic ethylene oligomerisation
Authors of publication	Xiaolu Song; Zhe Wang; Jin Zhao; T. S. Andy Hor
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4992
a	12.5133 ± 0.0008 Å
b	13.8309 ± 0.0009 Å
c	25.5673 ± 0.0016 Å
α	84.192 ± 0.002°
β	84.067 ± 0.002°
γ	65.026 ± 0.001°
Cell volume	3981.6 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0784
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
180197 (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 7/10/93.	7109317.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7109317.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.	7109317.cif
86246	2013-05-16	cif/ Adding structures of 7109317, 7109318, 7109319, 7109320, 7109321, 7109322, 7109323, 7109324 via cif-deposit CGI script.	7109317.cif