Crystallography Open Database

Information card for entry 4317778

Preview

Coordinates	4317778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 Cu4 N16 O18
Calculated formula	C30 H26 Cu4 N16 O18
SMILES	c1cncn1[Cu]12(OC3c4[n](cccc4)[Cu]4([N]=3[N]2=C(c2cccc[n]12)O[Cu]1([N]2[N]3=C(c5cccc[n]5[Cu]3(n3ccnc3)(OC=2c2[n]1cccc2)ON(=O)=O)O4)(ON(=O)=O)[OH2])(ON(=O)=O)[OH2])ON(=O)=O
Title of publication	New Mononuclear, Cyclic Tetranuclear, and 1-D Helical-Chain Cu(II) Complexes Formed by Metal-Assisted Hydrolysis of 3,6-Di-2-pyridyl-1,2,4,5-tetrazine (DPTZ): Crystal Structures and Magnetic Properties
Authors of publication	Xian-He Bu; He Liu; Miao Du; Lei Zhang; Ya-Mei Guo; Mitsuhiko Shionoya; Joan Ribas
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1855 - 1861
a	9.3422 ± 0.0014 Å
b	15.987 ± 0.002 Å
c	13.963 ± 0.002 Å
α	90°
β	108.587 ± 0.003°
γ	90°
Cell volume	1976.7 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0626
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
179257 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/77.	4317778.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317778.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317778.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4317778.cif
14059	2011-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4317778 via cif-deposit CGI script.	4317778.cif