Crystallography Open Database

Information card for entry 7032473

Preview

Coordinates	7032473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H53 N2 O4 V
Calculated formula	C35 H53 N2 O4 V
SMILES	[V]123(=O)Oc4c(cc(cc4C[N]3(Cc3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)CC(O2)C)C(C)(C)C)C(C)(C)C.N#CC
Title of publication	Vanadium complexes with multidentate amine bisphenols.
Authors of publication	Hänninen, M M; Peuronen, A.; Damlin, P.; Tyystjärvi, V; Kivelä, H; Lehtonen, A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	37
Pages of publication	14022 - 14028
a	12.5241 ± 0.0004 Å
b	14.3021 ± 0.0004 Å
c	19.6163 ± 0.001 Å
α	90°
β	100.67 ± 0.004°
γ	90°
Cell volume	3452.9 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Duplicate of	7031853
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180030 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/24.	7032473.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	7032473.cif
123297	2014-09-07	cif/ Adding structures of 7032472, 7032473, 7032474, 7032475 via cif-deposit CGI script.	7032473.cif