Crystallography Open Database

Information card for entry 7028879

Preview

Coordinates	7028879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 Ni O2 P2 S2
Calculated formula	C34 H32 Ni O2 P2 S2
SMILES	[Ni]12(Sc3cc(c(cc3S1)OC)OC)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1
Title of publication	Oxidative addition chemistry of tetrathiocines: synthesis, structures and properties of group 10 dithiolate complexes.
Authors of publication	Wrixon, Justin D.; Hayward, John J.; Raza, Osman; Rawson, Jeremy M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	5
Pages of publication	2134 - 2139
a	11.9151 ± 0.0012 Å
b	12.7964 ± 0.0011 Å
c	20.0546 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3057.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0903
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
179994 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/88.	7028879.cif
105453	2014-03-12	cif/ Adding structures of 7028879, 7028880, 7028881 via cif-deposit CGI script.	7028879.cif