Crystallography Open Database

Information card for entry 8103238

Preview

Coordinates	8103238.cif

Structure parameters

Formula	C26 H20 Cu N14 O14 S8
Calculated formula	C26 H20 Cu N14 O14 S8
Title of publication	Crystal structure of catena-bis[2,2'-(1,3-propanedithio)-bis(1,3,4-thiadiazole)]bis(2,4,6-trinitrophenolate)copper(II), Cu(C7H8N4S4)2(C6H2N3O7)2
Authors of publication	Jian-Hua Qin; Ai-Qin Tian; Jian-Ge Wang; 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	465
a	8.7088 ± 0.0012 Å
b	11.4924 ± 0.0016 Å
c	11.8448 ± 0.0017 Å
α	65.594 ± 0.002°
β	70.588 ± 0.002°
γ	73.989 ± 0.002°
Cell volume	1004.9 ± 0.2 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	0.0474
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	8103238.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.	8103238.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103238.cif
32580	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103238 via cif-deposit CGI script.	8103238.cif