Crystallography Open Database

Information card for entry 2013064

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Structure parameters

Chemical name	[2,2'-(1,3,5,8,10,12-hexaazacyclotetradecane-3,10-diyl)diethanol- κ^4^N^1^,N^5^,N^8^,N^12^]bis(thiocyanato-κS)copper(II)
Formula	C14 H30 Cu N8 O2 S2
Calculated formula	C14 H30 Cu N8 O2 S2
SMILES	C(CO)N1C[NH]2[Cu]34[NH](C1)CC[NH]3CN(C[NH]4CC2)CCO.C(#N)[S-].C(#N)[S-]
Title of publication	[2,2'-(1,3,5,8,10,12-Hexaazacyclotetradecane-3,10-diyl)diethanol-κ^4^<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^]bis(thiocyanato-κ<i>S</i>)copper(II)
Authors of publication	Shen, Liang
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	12
Pages of publication	m588 - m590
a	7.118 ± 0.001 Å
b	9.328 ± 0.001 Å
c	9.483 ± 0.001 Å
α	111 ± 0.01°
β	106.8 ± 0.01°
γ	103.85 ± 0.01°
Cell volume	519.65 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.036
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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