Crystallography Open Database

Information card for entry 7106115

Preview

Coordinates	7106115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 Cl Cr Ir N2 O4
Calculated formula	C33 H42 Cl Cr Ir N2 O4
SMILES	[Ir]12345([C]67[Cr]89%10%11([cH]6[c]8([cH]9[cH]%10[c]7%11c6[n]1ccc(c6)C(C)(C)C)N(C)C)(C#[O])(C#[O])C#[O])(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.O=C(C)C
Title of publication	Charge-induced facial-selectivity in the formation of new cationic planar chiral iridacycles derived from aniline
Authors of publication	Jean-Pierre Djukic; Wissam Iali; Michel Pfeffer; Xavier-Frederic Le Goff
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3631
a	10.649 ± 0.001 Å
b	15.812 ± 0.001 Å
c	21.131 ± 0.001 Å
α	90°
β	107.397 ± 0.003°
γ	90°
Cell volume	3395.3 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180165 (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 7/10/61.	7106115.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.	7106115.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106115.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' ) &	7106115.cif
16275	2011-03-22	../uploads/cif-deposit/cod/cif Adding structures of 7106112, 7106113, 7106114, 7106115 via cif-deposit CGI script.	7106115.cif