Crystallography Open Database

Information card for entry 4501212

Preview

Coordinates	4501212.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2-ClPy)2CuCl2
Formula	C10 H8 Cl4 Cu N2
Calculated formula	C10 H8 Cl4 Cu N2
SMILES	[Cu](Cl)(Cl)([n]1ccccc1Cl)[n]1ccccc1Cl
Title of publication	Tuning Molecular Structures Using Weak Noncovalent Interactions: Theoretical Study and Structure oftrans-Bis(2-chloropyridine)dihalocopper(II) andtrans-Bis(3-chloropyridine)dibromocopper(II)
Authors of publication	Awwadi, Firas; Willett, Roger D.; Twamley, Brendan
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5316
a	8.4359 ± 0.0012 Å
b	8.4865 ± 0.0009 Å
c	10.5674 ± 0.0014 Å
α	76.876 ± 0.011°
β	70.044 ± 0.011°
γ	70.532 ± 0.01°
Cell volume	664.95 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179543 (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 4/50/12.	4501212.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501212.cif
34813	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501212 via cif-deposit CGI script.	4501212.cif