Crystallography Open Database

Information card for entry 2243939

Preview

Coordinates	2243939.cif
Structure factors	2243939.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Diaquabis(hexamethylenetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–hexamethylenetetramine–acetonitrile (1/2/2)
Formula	C30 H58 Co N20 O2 S2
Calculated formula	C30 H58 Co N20 O2 S2
SMILES	C(=N[Co]([OH2])([N]12CN3CN(C1)CN(C3)C2)(N=C=S)([OH2])[N]12CN3CN(C1)CN(C3)C2)=S.C1N2CN3CN(CN1C3)C2.N#CC.C1N2CN3CN1CN(C3)C2.C(#N)C
Title of publication	Synthesis and crystal structure of diaquabis(hexamethylenetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–hexamethylenetetramine–acetonitrile (1/2/2)
Authors of publication	Krebs, Christoph; Ceglarska, Magdalena; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	11
a	13.0008 ± 0.0002 Å
b	12.5903 ± 0.0002 Å
c	12.9988 ± 0.0002 Å
α	90°
β	114.899 ± 0.002°
γ	90°
Cell volume	1929.93 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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 all reflections	0.0253
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
269941 (current)	2021-10-14	cif/ hkl/ Adding structures of 2243939 via cif-deposit CGI script.	2243939.cif 2243939.hkl