Crystallography Open Database

Information card for entry 2102186

Preview

Coordinates	2102186.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	hexa(thiourea)dicopper(I) sulphate monohydrate
Formula	C12 H52 Cu4 N24 O10 S14
Calculated formula	C12 H52 Cu4 N24 O10 S14
SMILES	S(=O)(=O)([O-])[O-].C(N)(=[S]1[Cu]([S]=C(N)N)([S]=C(N)N)[S](=C(N)N)[Cu]([S](=C(N)N)[Cu]([S]([Cu]1([S]=C(N)N)[S]=C(N)N)=C(N)N)([S]=C(N)N)[S]=C(N)N)([S]=C(N)N)[S]=C(N)N)N.O.S(=O)(=O)([O-])[O-].O
Title of publication	X-ray diffraction study of copper(I) thiourea complexes formed in sulfate-containing acid solutions
Authors of publication	Piro, O. E.; Piatti, R. C. V.; Bolzán, A. E.; Salvarezza, R. C.; Arvia, A. J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	6
Pages of publication	993 - 997
a	11.079 ± 0.002 Å
b	11.262 ± 0.001 Å
c	12.195 ± 0.002 Å
α	64.843 ± 0.01°
β	76.119 ± 0.01°
γ	66.059 ± 0.01°
Cell volume	1254.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0305
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for all reflections	0.0676
Weighted residual factors for significantly intense reflections	0.0646
Goodness-of-fit parameter for all reflections	1.08
Goodness-of-fit parameter for significantly intense reflections	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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