Crystallography Open Database

Information card for entry 7202688

7202687 << 7202688 >> 7202689

Preview

Coordinates	7202688.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N7 Cu(F6-acac)2 (1-(4-pyridyl)-2-(2,3,5,6-F4-4-Br- phenyl)ethene)2
Chemical name	N7 Cu(F6-acac)2 [1-(4-pyridyl)-2-(2,3,5,6-F4-4-Br-phenyl)ethene]2
Formula	C36 H14 Br2 Cu F20 N2 O4
Calculated formula	C36 H14 Br2 Cu F20 N2 O4
SMILES	C(F)(F)(C1=CC(C(F)(F)F)=[O][Cu]2(O1)([n]1ccc(cc1)/C=C/c1c(c(c(Br)c(c1F)F)F)F)([n]1ccc(cc1)/C=C/c1c(c(c(Br)c(c1F)F)F)F)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O2)F
Title of publication	Attempted assembly of discrete coordination complexes into 1-D chains using halogen bonding or halogen?halogen interactions
Authors of publication	Christer B. Aakeröy; Nate Schultheiss; John Desper; Curtis Moore
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	5
Pages of publication	421
a	8.9889 ± 0.0003 Å
b	9.0836 ± 0.0003 Å
c	12.9622 ± 0.0005 Å
α	88.061 ± 0.002°
β	86.489 ± 0.002°
γ	67.894 ± 0.002°
Cell volume	978.67 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
180357 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/26.	7202688.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202688.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202688.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7202688.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202688.cif