Crystallography Open Database

Information card for entry 2311879

Preview

Coordinates	2311879.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Diaquabis[5-(4-methylphenyl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazolato-\ κ^2^<i>N</i>^1^,<i>N</i>^5^]nickel(II)
Formula	C28 H26 N8 Ni O2
Calculated formula	C28 H26 N8 Ni O2
SMILES	c12n([Ni]3([OH2])(n4c(c5cccc[n]35)nc(c3ccc(C)cc3)n4)([n]3c1cccc3)[OH2])nc(c1ccc(C)cc1)n2
Title of publication	Synthesis, crystal structures and luminescence properties of seven mononuclear zinc(II), cadmium(II), cobalt(II) and nickel(II) complexes with 5-(4-methylphenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazole.
Authors of publication	Liu, Feng Yi; Zhou, Dong Mei; Zhao, Xiao Lan; Kou, Jun Feng
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	382 - 392
a	26.778 ± 0.005 Å
b	7.4858 ± 0.0015 Å
c	12.472 ± 0.003 Å
α	90°
β	92.91 ± 0.03°
γ	90°
Cell volume	2496.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
246149 (current)	2019-12-26	cif/ Adding structures of 2311873, 2311874, 2311875, 2311876, 2311877, 2311878, 2311879 via cif-deposit CGI script.	2311879.cif