Crystallography Open Database

Information card for entry 4329200

Preview

Coordinates	4329200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H27 Fe N11 Re S6
Calculated formula	C34 H24 Fe N10 Re S6
SMILES	[Re]([S]=C=N[Fe]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C)(N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S
Title of publication	New Family of Thiocyanate-Bridged Re(IV)-SCN-M(II) (M = Ni, Co, Fe, and Mn) Heterobimetallic Compounds: Synthesis, Crystal Structure, and Magnetic Properties
Authors of publication	Ricardo González; Alvaro Acosta; Raúl Chiozzone; Carlos Kremer; Donatella Armentano; Giovanni De Munno; Miguel Julve; Francesc Lloret; Juan Faus
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5737 - 5747
a	23.28 ± 0.003 Å
b	12.0913 ± 0.0014 Å
c	32.407 ± 0.003 Å
α	90°
β	105.829 ± 0.006°
γ	90°
Cell volume	8776.2 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.2116
Weighted residual factors for all reflections included in the refinement	0.238
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4329200.cif
78240	2013-04-01	cif/ Adding structures of 4329200 via cif-deposit CGI script.	4329200.cif