Crystallography Open Database

Information card for entry 4309904

Preview

Coordinates	4309904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Fe2 N4 Ni S4
Calculated formula	C34 H30 Fe2 N4 Ni S4
SMILES	[Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Fe]12345678([cH]9[cH]1[cH]2[c]3([cH]49)C(C)C)[cH]1[cH]5[c]6([cH]7[cH]18)[c]12[cH]3[cH]([Fe]23456789[cH]2[cH]4[c]5([cH]6[cH]27)C(C)C)[cH]8[cH]91
Title of publication	Biferrocene-M(mnt)2 Charge-Transfer Complexes (M = Ni, Co; mnt = Maleonitriledithiolate). Structure, Valence States, and Magnetic Properties
Authors of publication	Tomoyuki Mochida; Kousuke Takazawa; Hideaki Matsui; Masashi Takahashi; Masuo Takeda; Michiko Sato; Yutaka Nishio; Koji Kajita; Hatsumi Mori
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8628 - 8641
a	13.052 ± 0.007 Å
b	18.085 ± 0.008 Å
c	11.542 ± 0.005 Å
α	91.36 ± 0.04°
β	109.63 ± 0.04°
γ	82.13 ± 0.05°
Cell volume	2541 ± 2 Å³
Cell temperature	296.2 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	0.0463
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
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.	4309904.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309904.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309904.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309904.cif