Crystallography Open Database

Information card for entry 2206963

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Coordinates	2206963.cif
Structure factors	2206963.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	catena-Poly[bis(ethylenediamine-κ^2^N,N')copper(II) (2,3-dimercaptobutenedinitrile-κ^2^S,S')(2,3-dimercaptobutenedinitrile- κ^4^S,S',N,N')cuprate(II)]
Formula	C28 H52 Cd2 N20 Ni2 O2 S8
Calculated formula	C28 H52 Cd2 N20 Ni2 O2 S8
SMILES	[NH2]1[Ni]23([NH2]CC[NH2]3)([NH2]CC[NH2]2)[NH2]CC1.O.S1[Cd]23(SC(=C1C#N)C#N)[S](C(=C(C#N)S3)C#N)[Cd]13(SC(=C(C#N)S1)C#N)[S]2C(=C(C#N)S3)C#N.C1[NH2][Ni]23([NH2]C1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.O
Title of publication	<i>catena</i>-Poly[tris(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) [cadmium(II)-di-μ-1,2-dicyanoethylenedithiolato-κ^3^<i>S</i>,<i>S</i>':<i>S</i>'] monohydrate]
Authors of publication	Fu, Ai-Yun; Wang, Da-Qi; Jian-Xin Xing
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	m2115 - m2117
a	7.5796 ± 0.0015 Å
b	19.255 ± 0.004 Å
c	17.201 ± 0.004 Å
α	90°
β	100.509 ± 0.004°
γ	90°
Cell volume	2468.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1189
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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