Crystallography Open Database

Information card for entry 4501213

Preview

Coordinates	4501213.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2-ClPy)2CuBr2
Formula	C10 H8 Br2 Cl2 Cu N2
Calculated formula	C10 H8 Br2 Cl2 Cu N2
SMILES	[Cu](Br)(Br)([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	8.4354 ± 0.0013 Å
b	8.8167 ± 0.0013 Å
c	11.402 ± 0.003 Å
α	70.088 ± 0.016°
β	74.565 ± 0.015°
γ	62.103 ± 0.012°
Cell volume	698.8 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0918
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4501213.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501213.cif
34814	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501213 via cif-deposit CGI script.	4501213.cif