Crystallography Open Database

Information card for entry 4349093

Preview

Coordinates	4349093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 Cl2 N4 Ni O8
Calculated formula	C44 H44 Cl2 N4 Ni O8
SMILES	[Ni]1234([N](=Cc5c(c(/C=[NH+]/c6ccccc6O)cc(C)c5)O1)c1ccccc1[OH]2)[N](c1c(cccc1)[OH]3)=Cc1cc(C)cc(c1O4)/C=[NH+]/c1ccccc1O.CO.CO.[Cl-].[Cl-]
Title of publication	Thioether-terminated nickel(ii) coordination clusters with {Ni6} horseshoe- and {Ni8} rollercoaster-shaped cores
Authors of publication	Schmitz, Sebastian; van Leusen, Jan; Ellern, Arkady; Kögerler, Paul; Monakhov, Kirill Yu.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	4
Pages of publication	523
a	13.394 ± 0.002 Å
b	18.546 ± 0.003 Å
c	20.152 ± 0.003 Å
α	108.266 ± 0.002°
β	104.85 ± 0.002°
γ	105.348 ± 0.002°
Cell volume	4257.9 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	0.745
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
233576 (current)	2019-11-23	cif/ Adding structures of 4349092, 4349093, 4349094, 4349095 via cif-deposit CGI script.	4349093.cif