Crystallography Open Database

Information card for entry 2012048

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Structure parameters

Formula	C40 H36 N2 Ni O4 P2 S4
Calculated formula	C40 H36 N2 Ni O4 P2 S4
SMILES	[Ni]123(SP(=[S]1)(Oc1ccc(cc1)C)Oc1ccc(cc1)C)(SP(=[S]2)(Oc1ccc(cc1)C)Oc1ccc(cc1)C)[n]1cccc2ccc4ccc[n]3c4c12
Title of publication	Bis(<i>O</i>,<i>O</i>'-di-<i>p</i>-tolyldithiophosphato-<i>S</i>,<i>S</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')nickel(II)
Authors of publication	Hao, Qingli; Fun, Hoong-Kun; Chantrapromma, Suchada; Razak, Ibrahim Abdul; Jian, Fangfang; Yang, Xujie; Lu, Lude; Wang, Xin
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	6
Pages of publication	717 - 718
a	11.1819 ± 0.0002 Å
b	12.0934 ± 0.0002 Å
c	17.286 ± 0.0002 Å
α	107.693 ± 0.001°
β	96.349 ± 0.001°
γ	109.896 ± 0.001°
Cell volume	2033.41 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.1198
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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