Crystallography Open Database

Information card for entry 4328000

Preview

Coordinates	4328000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 Cu2 N8 Ni O2
Calculated formula	C24 H26 Cu2 N8 Ni O2
SMILES	C(#[N][Cu]12[N](=Cc3c([O]1)cccc3)C[C@H]([NH2]2)C)[Ni](C#[N][Cu]12Oc3ccccc3C=[N]1C[C@@H]([NH2]2)C)(C#N)C#N
Title of publication	Experimental Evidence and DFT Studies of Next-Nearest-Neighbor Magnetic Interactions through Diamagnetic 3d and 4d Ions
Authors of publication	Jean-Pierre Costes; Carine Duhayon; Laure Vendier; Enrique Colacio; Antonio J. Mota Ávila; Jose Suárez Varela
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1011 - 1019
a	6.9732 ± 0.0012 Å
b	7.7262 ± 0.0014 Å
c	11.9453 ± 0.0018 Å
α	80.228 ± 0.014°
β	82.644 ± 0.013°
γ	89.461 ± 0.014°
Cell volume	628.96 ± 0.19 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.1676
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	0.843
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
179383 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/80.	4328000.cif
76944	2013-03-22	cif/ Adding structures of 4328000 via cif-deposit CGI script.	4328000.cif