Crystallography Open Database

Information card for entry 8103239

Preview

Coordinates	8103239.cif

Structure parameters

Formula	C46 H32 Cu2 N28 O30 S16
Calculated formula	C46 H32 Cu2 N28 O30 S16
Title of publication	Crystal structure of catena-bis[2,2'-(methylenedithio)-bis(1,3,4-thiadiazole)]bis(2,4,6-trinitrophenolate)copper(II) — methanol (1:1), Cu(C5H4S4N4)2(C6H2N3O7)2 • CH3OH
Authors of publication	Shi-Hui Li; Yong Li; 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	467
a	23.767 ± 0.003 Å
b	9.1021 ± 0.0012 Å
c	19.558 ± 0.003 Å
α	90°
β	113.365 ± 0.002°
γ	90°
Cell volume	3884 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	8103239.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.	8103239.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103239.cif
32581	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103239 via cif-deposit CGI script.	8103239.cif