Crystallography Open Database

Information card for entry 4307029

Preview

Coordinates	4307029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N4 Ni O2 S4
Calculated formula	C16 H22 N4 Ni O2 S4
SMILES	c12c(ccc[nH]1)S[Ni]1([S]=2)[S]=c2c(ccc[nH]2)S1.CN(C=O)C.CN(C)C=O
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	7.6204 ± 0.0004 Å
b	14.3138 ± 0.0005 Å
c	9.7129 ± 0.0004 Å
α	90°
β	100.477 ± 0.002°
γ	90°
Cell volume	1041.79 ± 0.08 Å³
Cell temperature	200.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4307029.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307029.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307029.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307029.cif