Crystallography Open Database

Information card for entry 4513163

Preview

Coordinates	4513163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 Br2 Cu2 N6 O2 S2
Calculated formula	C30 H32 Br2 Cu2 N6 O2 S2
Title of publication	New CuI2(TCNQ‒II) and CuI2(F4TCNQ‒II) Coordination Polymers
Authors of publication	Abrahams, Brendan F.; Elliott, Robert W.; Hudson, Timothy A.; Robson, Richard; Sutton, Ashley L.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	5
Pages of publication	2437
a	16.446 ± 0.005 Å
b	7.763 ± 0.005 Å
c	13.69 ± 0.005 Å
α	90°
β	94.214 ± 0.005°
γ	90°
Cell volume	1743.1 ± 1.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209173 (current)	2018-07-21	cif/ Updating space group information in entries 1544721, 1544360, 2240371, 4125252, 4341616, 4341617, 4345475, 4513163, 7056234, 7155391, 7223892, 7229961.	4513163.cif
137844	2015-06-04	cif/ Adding structures of 4513146, 4513147, 4513148, 4513149, 4513150, 4513151, 4513152, 4513153, 4513154, 4513155, 4513156, 4513157, 4513158, 4513159, 4513160, 4513161, 4513162, 4513163, 4513164 via cif-deposit CGI script.	4513163.cif