Crystallography Open Database

Information card for entry 7045437

Preview

Coordinates	7045437.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni(PS2)2
Chemical name	Ni(PS2)2
Formula	C36 H26 Ni P2 S4
Calculated formula	C36 H26 Ni P2 S4
SMILES	[Ni]1234(Sc5ccccc5[P]3(c3ccccc3)c3ccccc3S1)Sc1ccccc1[P]4(c1ccccc1)c1ccccc1S2
Title of publication	Nickel(iii)-mediated oxidative cascades from a thiol-bearing nickel(ii) precursor to the nickel(iv) product.
Authors of publication	Chang, Hao-Ching; Lin, Sheng-Hsiang; Hsu, Yu-Chen; Jen, Shao-Wei; Lee, Way-Zen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	11
Pages of publication	3796 - 3802
a	9.9726 ± 0.0002 Å
b	10.6796 ± 0.0002 Å
c	17.3718 ± 0.0004 Å
α	93.484 ± 0.001°
β	105.91 ± 0.001°
γ	114.784 ± 0.001°
Cell volume	1582.36 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230003 (current)	2019-11-17	cif/ Updating files of 7045437 Original log message: Adding full bibliography for 7045437.cif.	7045437.cif
205862	2018-01-30	cif/ Adding structures of 7045437 via cif-deposit CGI script.	7045437.cif