Crystallography Open Database

Information card for entry 4002174

Preview

Coordinates	4002174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H48 N Ni S8 Se4
Calculated formula	C32 H48 N Ni S8 Se4
SMILES	[Se]1C(=C([Se]C1=C1SC2=C(S1)S[Ni]1(S2)SC2SC(SC=2S1)=C1[Se]C(=C([Se]1)C)C)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	(nBu4N)[Ni(dmstfdt)2]: A Planar Nickel Coordination Complex with an Extended-TTF Ligand Exhibiting Metallic Conduction, Metal‒Insulator Transition, and Weak Ferromagnetism
Authors of publication	Fujiwara, Emiko; Yamamoto, Kimiko; Shimamura, Mina; Zhou, Biao; Kobayashi, Akiko; Takahashi, Kazuyuki; Okano, Yoshinori; Cui, Hengbo; Kobayashi, Hayao
Journal of publication	Chemistry of Materials
Year of publication	2007
Journal volume	19
Journal issue	3
Pages of publication	553
a	19.541 ± 0.009 Å
b	8.661 ± 0.003 Å
c	26.66 ± 0.011 Å
α	90.715 ± 0.007°
β	110.509 ± 0.009°
γ	92.601 ± 0.007°
Cell volume	4220 ± 3 Å³
Cell temperature	293.1 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 significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4002174.cif
131232	2015-02-06	cif/ Adding structures of 4002174 via cif-deposit CGI script.	4002174.cif