Crystallography Open Database

Information card for entry 4503889

Preview

Coordinates	4503889.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[2ClPy]2[CuBr4]
Formula	C10 H10 Br4 Cl2 Cu N2
Calculated formula	C10 H10 Br4 Cl2 Cu N2
SMILES	Br[Cu](Br)([Br-])[Br-].c1(cccc[nH+]1)Cl.c1(cccc[nH+]1)Cl
Title of publication	The Aryl Chlorine−Halide Ion Synthon and Its Role in the Control of the Crystal Structures of Tetrahalocuprate(II) Ions
Authors of publication	Awwadi, Firas F.; Willett, Roger D.; Twamley, Brendan
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	4
Pages of publication	624
a	15.065 ± 0.0012 Å
b	9.0869 ± 0.0007 Å
c	14.4778 ± 0.0011 Å
α	90°
β	117.967 ± 0.001°
γ	90°
Cell volume	1750.5 ± 0.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179573 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/38.	4503889.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503889.cif
44797	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4503888, 4503889, 4503890, 4503891, 4503892, 4503893, 4503894 via cif-deposit CGI script.	4503889.cif