Crystallography Open Database

Information card for entry 7037108

Preview

Coordinates	7037108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 Br4 Cu2 N14
Calculated formula	C34 H58 Br4 Cu2 N14
SMILES	c12c3ccc4c1c(ccc2[N]([Cu](Br)(Br)[N]3=C(N(C)C)N(C)C)=C(N(C)C)N(C)C)[N](=C(N(C)C)N(C)C)[Cu]([N]4=C(N(C)C)N(C)C)(Br)Br.C(#N)C.C(#N)C
Title of publication	Counter-ligand control of the electronic structure in dinuclear copper-tetrakisguanidine complexes.
Authors of publication	Ziesak, Alexandra; Wesp, Tobias; Hübner, Olaf; Kaifer, Elisabeth; Wadepohl, Hubert; Himmel, Hans-Jörg
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	44
Pages of publication	19111 - 19125
a	12.416 ± 0.003 Å
b	15.494 ± 0.003 Å
c	12.116 ± 0.002 Å
α	90°
β	102.09 ± 0.03°
γ	90°
Cell volume	2279.1 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0587
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7037108.cif
170199	2015-11-07	cif/ Adding structures of 7037106, 7037107, 7037108, 7037109, 7037110, 7037111 via cif-deposit CGI script.	7037108.cif