Crystallography Open Database

Information card for entry 7105088

Preview

Coordinates	7105088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 B Br Fe
Calculated formula	C28 H30 B Br Fe
SMILES	Br[c]12[Fe]3456789([c]1(B(c1c(C)cc(cc1C)C)c1c(cc(C)cc1C)C)[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]9[cH]81
Title of publication	Facile syntheses of dissymmetric ferrocene-functionalized Lewis acids and acid‒base pairs
Authors of publication	Ian R. Morgan; Angela Di Paolo; Dragoslav Vidovic; Ian A. Fallis; Simon Aldridge
Journal of publication	Chem. Commun.
Year of publication	2009
Pages of publication	7288 - 7290
a	11.6882 ± 0.0002 Å
b	13.3858 ± 0.0002 Å
c	17.862 ± 0.0003 Å
α	70.2595 ± 0.0007°
β	75.9181 ± 0.0007°
γ	67.4647 ± 0.0008°
Cell volume	2408.61 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1285
Residual factor for significantly intense reflections	0.1175
Weighted residual factors for all reflections	0.2555
Weighted residual factors for significantly intense reflections	0.2498
Weighted residual factors for all reflections included in the refinement	0.2555
Goodness-of-fit parameter for all reflections included in the refinement	1.5016
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
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.	7105088.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.	7105088.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105088.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' ) &	7105088.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.	7105088.cif
937	2009-12-11	cif/7/ Adding data from the Chem-Comm-2009_39-48/ processing directory.	7105088.cif