Crystallography Open Database

Information card for entry 4505750

Preview

Coordinates	4505750.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PyH, Ni(mnt)2
Formula	C13 H6 N5 Ni S4
Calculated formula	C13 H6 N5 Ni S4
SMILES	[Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[nH+]1ccccc1
Title of publication	Bifurcated Hydrogen Bonds as a Key Feature in the Solid State Organization of Paramagnetic Dithiolene Complexes
Authors of publication	Fourmigué, Marc; Mézière, Cécile; Dolou, Sébastien
Journal of publication	Crystal Growth & Design
Year of publication	2003
Journal volume	3
Journal issue	5
Pages of publication	805
a	16.5462 ± 0.0015 Å
b	6.3851 ± 0.0003 Å
c	17.4351 ± 0.0016 Å
α	90°
β	118.047 ± 0.01°
γ	90°
Cell volume	1625.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505750.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505750.cif
53734	2012-04-20	cif/ Adding structures of 4505748, 4505749, 4505750, 4505751, 4505752 via cif-deposit CGI script.	4505750.cif