Crystallography Open Database

Information card for entry 2013060

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Structure parameters

Chemical name	Bis(tetraphenylphosphonium) bis(cis-1,2-dimethoxycarbonylethylenedithiolato-κ^2^S,S')nickelate(II)
Formula	C60 H52 Ni O8 P2 S4
Calculated formula	C60 H52 Ni O8 P2 S4
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Ni]12(SC(=C(C(=O)OC)S1)C(=O)OC)SC(=C(C(=O)OC)S2)C(=O)OC.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Bis(tetraphenylphosphonium) bis[<i>cis</i>-1,2-bis(methoxycarbonyl)ethylenedithiolato-κ^2^<i>S</i>,<i>S</i>']nickelate(II) and bis(tetraphenylphosphonium) bis[<i>cis</i>-1,2-bis(methoxycarbonyl)ethylenedithiolato-κ^2^<i>S</i>,<i>S</i>']nickelate(III) iodide
Authors of publication	Baudron, Stephane A.; Batail, Patrick
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	12
Pages of publication	m575 - m577
a	10.2994 ± 0.0014 Å
b	11.1508 ± 0.0016 Å
c	13.8197 ± 0.0019 Å
α	68.023 ± 0.016°
β	68.73 ± 0.015°
γ	80.092 ± 0.017°
Cell volume	1370.3 ± 0.4 Å³
Cell temperature	200 ± 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 significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	0.927
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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