Crystallography Open Database

Information card for entry 7105228

Preview

Coordinates	7105228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H42 Cl3 F6 N8 O6 S2 Se
Calculated formula	C31.5 H42 Cl3 F6 N8 O6 S2 Se
Title of publication	Diazabutadiene complexes of selenium as Se2+ transfer reagents.
Authors of publication	Dutton, Jason L; Battista, Taylor L; Sgro, Michael J; Ragogna, Paul J
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	7
Pages of publication	1041 - 1043
a	11.951 ± 0.002 Å
b	13.706 ± 0.003 Å
c	14.44 ± 0.003 Å
α	67.84 ± 0.03°
β	86.92 ± 0.03°
γ	78.47 ± 0.03°
Cell volume	2145.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1191
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.2212
Weighted residual factors for all reflections included in the refinement	0.2526
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7105228.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.	7105228.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105228.cif
1006	2010-02-21	cif/7/ Adding data extracted in Chem-Comm-2010_6-8/ processing directory.	7105228.cif