Crystallography Open Database

Information card for entry 8106579

Preview

Coordinates	8106579.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II)dihydrate
Chemical name	dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II)dihydrate
Formula	C18 H16 Cl2 N6 Ni O2
Calculated formula	C18 H16 Cl2 N6 Ni O2
SMILES	[Ni]12(Cl)(Cl)([n]3c(c4nc(nc([n]14)c1[n]2cccc1)c1ncccc1)cccc3)[OH2].O
Title of publication	Crystal structure of aquadichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine-κ3 N,N′,N′′)nickel(II) monohydrate, C18H16Cl2N6NiO2
Authors of publication	Yağci, Nermin Kahveci; Güven, Kutalmış; Yildiz, Gökçen Dikici
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	485 - 487
a	8.5737 ± 0.0006 Å
b	11.4177 ± 0.0009 Å
c	20.3031 ± 0.0016 Å
α	90°
β	99.309 ± 0.003°
γ	90°
Cell volume	1961.3 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
280585 (current)	2023-01-25	cif/ Adding structures of 8106579 via cif-deposit CGI script.	8106579.cif