Crystallography Open Database

Information card for entry 7039099

Preview

Coordinates	7039099.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(trithiocarbonate-κ2-S,S)- (k2-S,S (N,N'-bis(2,6-di-isopropylphenyl)-2,2,6,6-tetramethylheptane-3,5-di-iminato-4-dithiocarbalato)-(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)-nickel(II)-potassium
Formula	C59 H99 K N4 Ni O7 S5
Calculated formula	C59 H99 K N4 Ni O7 S5
Title of publication	Activation of CS2 by a "masked" terminal nickel sulfide.
Authors of publication	Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	37
Pages of publication	14508 - 14510
a	20.3006 ± 0.0012 Å
b	18.4498 ± 0.0014 Å
c	17.4145 ± 0.0012 Å
α	90°
β	90.816 ± 0.004°
γ	90°
Cell volume	6521.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2613
Residual factor for significantly intense reflections	0.1404
Weighted residual factors for significantly intense reflections	0.3083
Weighted residual factors for all reflections included in the refinement	0.3594
Goodness-of-fit parameter for all reflections included in the refinement	1.391
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
187136 (current)	2016-10-08	cif/ Updating files of 7039098, 7039099 Original log message: Adding full bibliography for 7039098--7039099.cif.	7039099.cif
182341	2016-04-28	cif/ Adding structures of 7039098, 7039099 via cif-deposit CGI script.	7039099.cif