Crystallography Open Database

Information card for entry 7062921

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Coordinates	7062921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 Cl N5 Ni S4
Calculated formula	C17 H21 Cl N5 Ni S4
Title of publication	Halogen substitution effects on crystal structures and magnetic properties in nickel dithiolate molecular crystals
Authors of publication	Chen, Xuan-Rong; Chen, Xiao-Yu; Wei, Yi-Ting; Yu, Yan-She; Xu, Jing-Wen; Lai, Jia; Yao, Yu-Feng
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	4
Pages of publication	1678 - 1687
a	14.746 ± 0.011 Å
b	7.798 ± 0.004 Å
c	21.923 ± 0.009 Å
α	90°
β	109.34 ± 0.02°
γ	90°
Cell volume	2379 ± 2 Å³
Cell temperature	296.95 K
Ambient diffraction temperature	296.95 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	0.0579
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0918
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	Yes
Has F_obs	No

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