Crystallography Open Database

Information card for entry 7101898

Preview

Coordinates	7101898.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	060036
Formula	C11 H23 F6 Fe N3 O6 S2
Calculated formula	C11 H23 F6 Fe N3 O6 S2
SMILES	[Fe]12([N](C)(C)CC[N]1(C)CC[N]2(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
Title of publication	Non-heme iron(II) complexes are efficient olefin aziridination catalysts
Authors of publication	Klotz, Katie L.; Slominski, Luke M.; Hull, Anthony V.; Gottsacker, Victoria M.; Mas-Ballesté, Rubén; Que, Jr., Lawrence; Halfen, Jason A.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	20
Pages of publication	2063 - 2065
a	13.313 ± 0.002 Å
b	10.946 ± 0.002 Å
c	15.148 ± 0.003 Å
α	90°
β	110.86 ± 0.02°
γ	90°
Cell volume	2062.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
209800 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7101898, 7113196. Marking entry 7113196 as a duplicate of entry 7101898.	7101898.cif
180120	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 7/10/18.	7101898.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.	7101898.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101898.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.	7101898.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7101898.cif