Crystallography Open Database

Information card for entry 7224517

Preview

Coordinates	7224517.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrakisvinylpyridine bisisothiocyanato nickel(II) phenanthrene.benzene
Formula	C80 H72 N12 Ni2 S4
Calculated formula	C80 H72 N12 Ni2 S4
Title of publication	Werner clathrate formation with polyaromatic hydrocarbons: comparison of different crystallisation methods
Authors of publication	Wicht, Merrill M.; Su, Hong; Báthori, Nikoletta B.; Nassimbeni, Luigi R.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	2509
a	10.4819 ± 0.0009 Å
b	16.8458 ± 0.0014 Å
c	22.569 ± 0.0019 Å
α	100.059 ± 0.002°
β	100.131 ± 0.002°
γ	102.908 ± 0.002°
Cell volume	3727.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0663
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
181625 (current)	2016-04-05	cif/ Updating files of 7224512, 7224513, 7224514, 7224515, 7224516, 7224517, 7224518, 7224519, 7224520 Original log message: Adding full bibliography for 7224512--7224520.cif.	7224517.cif
177619	2016-03-05	cif/ Adding structures of 7224512, 7224513, 7224514, 7224515, 7224516, 7224517, 7224518, 7224519, 7224520 via cif-deposit CGI script.	7224517.cif