Crystallography Open Database

Information card for entry 7104820

Preview

Coordinates	7104820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H48 B Br5 N6 Ru
Calculated formula	C68 H48 B Br5 N6 Ru
SMILES	[Ru]123456([n]7n(c8ccccc8c7)[BH](n7[n]1cc1c7cccc1)n1[n]2cc2c1cccc2)[c]1([c]6([c]5([c]4([c]31c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1.c1ccccc1.c1ccccc1
Title of publication	Technomimetic molecules: synthesis of ruthenium(II) 1,2,3,4,5-penta(p-bromophenyl)cyclopentadienyl hydrotris(indazolyl)borate, an organometallic molecular turnstile
Authors of publication	Carella, Alexandre; Jaud, Joël; Rapenne, Gwénaël; Launay, Jean-Pierre
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	19
Pages of publication	2434 - 2435
a	14.271 ± 0.002 Å
b	21.144 ± 0.007 Å
c	40.875 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	12333 ± 5 Å³
Cell temperature	298 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.484
Residual factor for significantly intense reflections	0.088
Weighted residual factors for all reflections	0.366
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections	5.29
Goodness-of-fit parameter for significantly intense reflections	4.557
Goodness-of-fit parameter for all reflections included in the refinement	4.39
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
210456 (current)	2018-09-05	cif/7/ Updating bibliography in entries 7104820, 7113823. Marking entry 7113823 as a duplicate of entry 7104820.	7104820.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7104820.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.	7104820.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104820.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' ) &	7104820.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7104820.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.	7104820.cif
841	2009-11-13	cif/7/ Adding files for the Chem-Comm-2003_18-22/ deposition.	7104820.cif