Crystallography Open Database

Information card for entry 4339682

Preview

Coordinates	4339682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H35.75 Br2 Co N8.25 O6 P3
Calculated formula	C38.428 H35.642 Br2 Co N8.214 O6 P3
Title of publication	Conformationally rigid chelate rings in metal complexes of pyridyloxy-substituted 2,2'-dioxybiphenyl-cyclotetra- and cyclotriphosphazene platforms.
Authors of publication	Ainscough, Eric W.; Brodie, Andrew M.; Derwahl, Andreas; Kirk, Steve; Otter, Carl A.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	9841 - 9852
a	12.9529 ± 0.0002 Å
b	10.5835 ± 0.0001 Å
c	31.5286 ± 0.0001 Å
α	90°
β	94.63°
γ	90°
Cell volume	4308.06 ± 0.08 Å³
Cell temperature	357 ± 2 K
Ambient diffraction temperature	85 ± 2 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	0.0419
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4339681
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4339682.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	4339682.cif
117470	2014-06-15	cif/ Adding structures of 4339674, 4339675, 4339676, 4339677, 4339678, 4339679, 4339680, 4339681, 4339682 via cif-deposit CGI script.	4339682.cif