Crystallography Open Database

Information card for entry 7039098

Preview

Coordinates	7039098.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(trithiocarbonate-κ2-S,S)- (N,N'-bis(2,6-di-isopropylphenyl)-2,2,6,6-tetramethylheptane-3,5-di-iminato)-(1,4,7,10,13,16-hexaoxacyclooctadecane)-nickel(II)-potassium
Formula	C55 H85 K N2 Ni O6 S3
Calculated formula	C55 H85 K N2 Ni O6 S3
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	17.647 ± 0.002 Å
b	17.84 ± 0.002 Å
c	18.241 ± 0.002 Å
α	90°
β	96.149 ± 0.006°
γ	90°
Cell volume	5709.6 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.97 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	0.1378
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	7039098.cif
182341	2016-04-28	cif/ Adding structures of 7039098, 7039099 via cif-deposit CGI script.	7039098.cif