Crystallography Open Database

Information card for entry 2311972

2311971 << 2311972 >> 2311973

Preview

Coordinates	2311972.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Diaquatetrakis(urea-κ<i>O</i>)zinc(II) tetrakis(isothiocyanato-κ<i>N</i>)zinc(II)
Formula	C8 H20 N12 O6 S4 Zn2
Calculated formula	C8 H20 N12 O6 S4 Zn2
SMILES	C(=[O][Zn]([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)([OH2])[OH2])(N)N.C(=S)=N[Zn](N=C=S)(N=C=S)N=C=S
Title of publication	New fluorescent compounds based on zinc thiocyanate: influence of structure on spectral properties.
Authors of publication	Swiatkowski, Marcin; Kruszynski, Rafal
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1144 - 1150
a	21.8246 ± 0.0008 Å
b	5.0239 ± 0.0002 Å
c	21.6451 ± 0.0008 Å
α	90°
β	90.074 ± 0.004°
γ	90°
Cell volume	2373.27 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0196
Residual factor for significantly intense reflections	0.018
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0494
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
246193 (current)	2019-12-26	cif/ Adding structures of 2311971, 2311972 via cif-deposit CGI script.	2311972.cif