Crystallography Open Database

Information card for entry 4307031

Preview

Coordinates	4307031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 N6 Ni S4
Calculated formula	C22 H12 N6 Ni S4
SMILES	c12c(ccc[nH]1)S[Ni]1([S]=2)[S]=c2c(ccc[nH]2)S1.C1=CC(C=CC1=C(C#N)C#N)=C(C#N)C#N
Title of publication	Syntheses and Unusual Segregated-Alternated Hybrid Stacking Structure of Hydrogen-Bonded Charge-Transfer Complexes Composed of Bis[2,3-pyridinedithiolate]metal Complexes
Authors of publication	Sota Shibahara; Hiroshi Kitagawa; Yoshiki Ozawa; Koshiro Toriumi; Takashi Kubo; Kazuhiro Nakasuji
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1162 - 1170
a	7.373 ± 0.0006 Å
b	8.485 ± 0.001 Å
c	9.866 ± 0.0011 Å
α	70.565 ± 0.006°
β	80.957 ± 0.006°
γ	69.641 ± 0.006°
Cell volume	545.09 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	0.5592 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179108 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/70.	4307031.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307031.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307031.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307031.cif