Crystallography Open Database

Information card for entry 2023177

2023176 << 2023177 >> 2023178

Preview

Coordinates	2023177.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[bis(4-methylpyridine-κ<i>N</i>)nickel(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
Formula	C14 H14 N4 Ni S2
Calculated formula	C14 H14 N4 Ni S2
Title of publication	Synthesis, crystal structure and thermal properties of <i>catena</i>-poly[[bis-(4-methyl-pyridine)-nickel(II)]-di-μ-thio-cyanato], which shows an alternating all-<i>trans</i> and <i>cis-cis</i>-<i>trans</i>-coordination of the NiS<sub>2</sub>N<sup>p</sup> <sub>2</sub>N<sup>t</sup> <sub>2</sub> octa-hedra (p = 4-methyl-pyridine, t = thio-cyanate).
Authors of publication	Näther, Christian; Mangelsen, Sebastian
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	771 - 776
a	20.0352 ± 0.0012 Å
b	9.1536 ± 0.0005 Å
c	19.2268 ± 0.0012 Å
α	90°
β	116.783 ± 0.006°
γ	90°
Cell volume	3147.8 ± 0.4 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
294007 (current)	2024-08-07	cif/ Updating files of 2023177 Original log message: Adding full bibliography for 2023177.cif.	2023177.cif
292528	2024-06-22	cif/ Adding structures of 2023177 via cif-deposit CGI script.	2023177.cif