Crystallography Open Database

Information card for entry 7028351

Preview

Coordinates	7028351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 Ni S2
Calculated formula	C16 H14 N2 Ni S2
SMILES	[Ni]123Sc4c(C=[N]2CC[N]3=Cc2ccccc2S1)cccc4
Title of publication	Oxidative addition of disulfide/diselenide to group 10 metal(0) and in situ functionalization to form neutral thiasalen/selenasalen group 10 metal(II) complexes.
Authors of publication	Dutta, Pradip Kr; Asatkar, Ashish K.; Zade, Sanjio S.; Panda, Snigdha
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	4
Pages of publication	1736 - 1743
a	8.95 ± 0.0007 Å
b	22.688 ± 0.002 Å
c	7.5123 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1525.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179989 (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 7/02/83.	7028351.cif
105291	2014-03-12	cif/ Adding structures of 7028351, 7028352, 7028353, 7028354, 7028355 via cif-deposit CGI script.	7028351.cif