Crystallography Open Database

Information card for entry 2311329

Preview

Coordinates	2311329.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Diaquabis(2,6-dimethylpyrazine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2,5-dimethylpyrazine trisolvate
Formula	C32 H44 Co N12 O2 S2
Calculated formula	C32 H44 Co N12 O2 S2
SMILES	C(=N[Co]([OH2])([n]1cc(nc(c1)C)C)([n]1cc(nc(c1)C)C)(N=C=S)[OH2])=S.c1nc(cnc1C)C.c1nc(cnc1C)C.c1nc(C)cnc1C
Title of publication	Crystal structure of di-aqua-bis-(2,6-di-methyl-pyrazine-κN)bis-(thio-cyanato-κN)cobalt(II) 2,5-di-methyl-pyrazine tris-olvate.
Authors of publication	Suckert, Stefan; Wöhlert, Susanne; Jess, Inke; Näther, Christian
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 12
Pages of publication	m269 - 70
a	9.3296 ± 0.0008 Å
b	10.8407 ± 0.0008 Å
c	11.3906 ± 0.0009 Å
α	103.231 ± 0.009°
β	111.888 ± 0.009°
γ	104.123 ± 0.009°
Cell volume	968.99 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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 all reflections	0.055
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
245799 (current)	2019-12-25	cif/ Adding structures of 2311329 via cif-deposit CGI script.	2311329.cif