Crystallography Open Database

Information card for entry 4501211

Preview

Coordinates	4501211.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(3-ClPy)2CuBr2
Formula	C10 H8 Br2 Cl2 Cu N2
Calculated formula	C10 H8 Br2 Cl2 Cu N2
SMILES	c1c(ccc[n]1[Cu](Br)([n]1cc(ccc1)Cl)Br)Cl
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	3.9041 ± 0.0005 Å
b	13.8156 ± 0.0016 Å
c	12.1585 ± 0.0014 Å
α	90°
β	90.521 ± 0.002°
γ	90°
Cell volume	655.77 ± 0.14 Å³
Cell temperature	86 ± 2 K
Ambient diffraction temperature	86 ± 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	0.0478
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4501211.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501211.cif
34812	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501211 via cif-deposit CGI script.	4501211.cif