Crystallography Open Database

Information card for entry 7107598

Preview

Coordinates	7107598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H93 Cl4 Ir N4 O2
Calculated formula	C90 H93 Cl4 Ir N4 O2
SMILES	[Ir]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1c4c(cc5c1[C@@H]1CC[C@H]5C1)[C@H]1CC[C@@H]4C1)cc2)c1c2c(cc4c1[C@@H]1CC[C@H]4C1)[C@H]1CC[C@@H]2C1)cc3)c1c2c(cc3c1[C@@H]1CC[C@H]3C1)[C@H]1CC[C@@H]2C1)cc6)c1c2c(cc3c1[C@@H]1CC[C@H]3C1)[C@H]1CC[C@@H]2C1)([OH]CC)C.OC.ClCCl.ClCCl
Title of publication	Highly enantioselective intermolecular carbene insertion to C-H and Si-H bonds catalyzed by a chiral iridium(III) complex of a D4-symmetric Halterman porphyrin ligand
Authors of publication	Jing-Cui Wang; Zhen-Jiang Xu; Zhen Guo; Qing-Hai Deng; Cong-Ying Zhou; Xiao-Long Wan; Chi-Ming Che
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	4299
a	9.832 ± 0.0005 Å
b	28.1647 ± 0.0016 Å
c	14.3172 ± 0.0008 Å
α	90°
β	102.444 ± 0.001°
γ	90°
Cell volume	3871.5 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
180179 (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 7/10/75.	7107598.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.	7107598.cif
51355	2012-04-06	../uploads/cif-deposit/cod/cif Adding structures of 7107598 via cif-deposit CGI script.	7107598.cif