Crystallography Open Database

Information card for entry 4339564

Preview

Coordinates	4339564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H20.5 Cu2 F12 N7.5 O6.5
Calculated formula	C35 H20.5 Cu2 F12 N7.5 O6.5
SMILES	[Cu]123([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)[n]1cccc4N5[Cu]6(OC(=CC(=[O]6)C(F)(F)F)C(F)(F)F)([n]6c(c14)c(N2C(=O)c1[n]3cccc1)ccc6)[n]1c(cccc1)C5=O.N#CC.N#CC.O
Title of publication	A novel bis tridentate bipyridine carboxamide ligand and its complexation to copper(II): synthesis, structure, and magnetism.
Authors of publication	Wang, Jian; Djukic, Brandon; Cao, Jingyi; Alberola, Antonio; Razavi, Fereidoon S.; Pilkington, Melanie
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	21
Pages of publication	8560 - 8568
a	12.7185 ± 0.0006 Å
b	17.3792 ± 0.0009 Å
c	19.4696 ± 0.0008 Å
α	110.827 ± 0.002°
β	99.89 ± 0.003°
γ	97.966 ± 0.003°
Cell volume	3868.3 ± 0.3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.0428
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179498 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/95.	4339564.cif
169888	2015-10-30	cif/4 Fixing Z values and formulae	4339564.cif
117393	2014-06-14	cif/ Adding structures of 4339564 via cif-deposit CGI script.	4339564.cif