Crystallography Open Database

Information card for entry 7113518

Preview

Coordinates	7113518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H74 Cu2 N10 O8 S4
Calculated formula	C86 H68 Cu2 N10 O8 S4
SMILES	c12[N]3=Cc4c(N(S(=O)(=O)c5ccc(cc5)C)[Cu]53N(c3c(C=[N]5c5ccc(Cc6ccc([N]7=Cc8c(N(S(=O)(=O)c9ccc(cc9)C)[Cu]97N(c7c(C=[N]9c9ccc(Cc(cc1)cc2)cc9)cccc7)S(=O)(=O)c1ccc(cc1)C)cccc8)cc6)cc5)cccc3)S(=O)(=O)c1ccc(cc1)C)cccc4.C(#N)C.C(#N)C
Title of publication	A 3D network of helicates fully assembled by ?-stacking interactions
Authors of publication	V�zquez, Miguel; Taglietti, Angelo; Gatteschi, Dante; Sorace, Lorenzo; Sangregorio, Claudio; Gonz�lez, Ana M.; Maneiro, Marcelino; Pedrido, Rosa M.; Bermejo, Manuel R.
Journal of publication	Chemical Communications
Year of publication	2003
Journal issue	15
Pages of publication	1840
a	17.156 ± 0.002 Å
b	21.443 ± 0.003 Å
c	41.221 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	15164 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.1109
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180249 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113518.cif
115106	2014-06-02	cif/ Adding structures of 7113518 via cif-deposit CGI script.	7113518.cif