Crystallography Open Database

Information card for entry 7112441

Preview

Coordinates	7112441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 Cl4 N2 O2 Pd
Calculated formula	C31 H32 N2 O2 Pd
SMILES	[Pd]12([n]3c(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)cccc3c1cccc3c1c2ccc3)OC(=O)C
Title of publication	N,N-Chelate-control on the regioselectivity in acetate-assisted C-H activation.
Authors of publication	Cross, Warren B.; Hope, Eric G.; Lin, Yi-Hsien; Macgregor, Stuart A.; Singh, Kuldip; Solan, Gregory A.; Yahya, Nurhusna
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	19
Pages of publication	1918 - 1920
a	16.649 ± 0.01 Å
b	11.043 ± 0.006 Å
c	18.579 ± 0.011 Å
α	90°
β	114.617 ± 0.01°
γ	90°
Cell volume	3105 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0969
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	0.906
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108899
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180238 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/24.	7112441.cif
111965	2014-04-28	cif/ (saulius@koala.ibt.lt) Merging information from the recently deposited Chem. Comm. duplicates into the original files, and marking the new files as duplicated. The reason why the duplicates were overlooked was the changed publication year, and missing DOIs in the older entries. Since now DOIs are always recorded, this problem should not arise in the future. The command to update COD files was: grep '^7' cod-title-duplicates-single-year-diff.lst \ \| xargs -i sh -c ' OLDID=$(echo {}\|awk "{print \$1}"); MAIN=$(echo $OLDID \| codid2file); NEWID=$(echo {}\|awk "{print \$2}"); DUPL=$(echo $NEWID \| codid2file); echo === {} ===; sed "s/data_${NEWID}/data_${OLDID}/" ${DUPL} \ \| cif_merge \ --override-tag _journal_name_full,_journal_year \ ${MAIN} - \ \| cif_filter --add-cif-header ${MAIN} \ \| sponge ${MAIN}; echo "_cod_duplicate_entry $OLDID" >> ${DUPL}' The 'cod-title-duplicates-single-year-diff.lst' file was produced from the previous COD database version by the followinf command: mysql -NB -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on (d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and abs(cast(d2.year as signed)-cast(d1.year as signed)) = 1 and d1.duplicateof is null and d1.duplicateof is null and d1.year >= 1970' (The last 'd1.duplicateof is null' is actually a mistake, it should have been 'd2.duplicateof is null', but the result should at this point be the same...).	7112441.cif
110087	2014-04-18	cif/ Adding structures of 7112441, 7112442, 7112443 via cif-deposit CGI script.	7112441.cif