Crystallography Open Database

Information card for entry 4349094

Preview

Coordinates	4349094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 N6 Ni O14
Calculated formula	C44 H44 N6 Ni O14
SMILES	[Ni]1234(Oc5c(/C=[NH+]/c6c(cccc6)O)cc(C)cc5C=[N]3c3ccccc3[OH]1)Oc1c(/C=[NH+]/c3c(cccc3)O)cc(C)cc1C=[N]4c1ccccc1[OH]2.N(=O)(=O)[O-].N(=O)(=O)[O-].OC.OC
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	13.6631 ± 0.0008 Å
b	55.396 ± 0.003 Å
c	17.4219 ± 0.001 Å
α	90°
β	101.75 ± 0.002°
γ	90°
Cell volume	12910 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1399
Residual factor for significantly intense reflections	0.117
Weighted residual factors for significantly intense reflections	0.2855
Weighted residual factors for all reflections included in the refinement	0.302
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4349094.cif