Crystallography Open Database

Information card for entry 8103251

Preview

Coordinates	8103251.cif

Structure parameters

Formula	C22 H18 Cu N10 O14 S4
Calculated formula	C22 H18 Cu N10 O14 S4
Title of publication	Crystal structure of catena-{2,2'-[butylene-1,4-dithio]-bis(5-methyl-1,3,4-thiadiazole)}bis(2,4,6-trinitro-phenolate)copper(II), Cu(C10H14S4N4)(C6H2N3O7)2
Authors of publication	Jian-Ge Wang; Hui-Ju Zhang; Pu-Zhou Hu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	461
a	8.518 ± 0.003 Å
b	9.978 ± 0.004 Å
c	10.444 ± 0.004 Å
α	108.853 ± 0.004°
β	98.761 ± 0.004°
γ	103.085 ± 0.004°
Cell volume	793.4 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0443
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103251.cif
176728	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 8.	8103251.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103251.cif
32593	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103251 via cif-deposit CGI script.	8103251.cif