Crystallography Open Database

Information card for entry 1517353

Preview

Coordinates	1517353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H62 Cl2 N8 Ni2 O6
Calculated formula	C50 H62 Cl2 N8 Ni2 O6
SMILES	[Ni]123456[Ni]789([O]1c1c(n%10[n]8c8ccccc8n%10)cc(cc1C=[N]5CCC[N]6=Cc1cc(cc(n5[n]9c6ccccc6n5)c1[O]27)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)([O]=C(O3)C)OC(=[O]4)C.C(Cl)Cl
Title of publication	Bimetallic nickel and cobalt complexes as high-performance catalysts for copolymerization of carbon dioxide with cyclohexene oxide
Authors of publication	Li, Chi-Huan; Chuang, Hui-Ju; Li, Chen-Yu; Ko, Bao-Tsan; Lin, Chia-Her
Journal of publication	Polymer Chemistry
Year of publication	2014
Journal volume	5
Journal issue	17
Pages of publication	4875
a	12.0189 ± 0.0003 Å
b	14.7702 ± 0.0004 Å
c	14.7768 ± 0.0004 Å
α	107.972 ± 0.002°
β	96.642 ± 0.002°
γ	95.331 ± 0.002°
Cell volume	2455.4 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1516593
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517353.cif
124581	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking up 890 duplicates of COD. The duplicates were indentified as entries havin identical DOIs, cell length parameters and formulae, unspecified or identical RI R-factors, and not already marked as duplicates or suboptimal structures. Furthermore, coordinates had to be identical when comparing results of cif2ref conversion: codsql \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null and (d1.RI is null or d2.RI is null or d1.RI = d2.RI) and d1.file > d2.file and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs codid2file \ \| xargs -n2 \ \| xargs -i bash -c ' \ CIF1=$(echo {} \| awk "{print \$1}"); \ CIF2=$(echo {} \| awk "{print \$2}"); \ echo -e "\n=== {} ==="; \ diff -bw -u <(cif2ref $CIF1) <(cif2ref $CIF2)' \ \| perl -00 -ne 'print unless /^(-\|\+)/m' \ \| grep . > ~/duplicates-2014-10-05.lst The resulting '~/duplicates-2014-10-05.lst' was post-processed as follows: awk '{print $2, $3}' duplicates-2014-10-05.lst \ \| xargs -i bash -c ' \ ID2=$(basename $(echo {} \| awk "{print \$2}") .cif); \ CIF1=$(echo {} \| awk "{print \$1}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $CIF1' Structures from one powder diffraction paper were reverted: svn revert /home/saulius/struct/cod/cif/4/12/19/412199[567].cif And two files with more than one duplicate identified were fixed by hand: emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054322.cif emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054325.cif	1517353.cif
121554	2014-08-07	cif/ Adding structures of 1517353 via cif-deposit CGI script.	1517353.cif