Crystallography Open Database

Information card for entry 2022955

2022954 << 2022955 >> 2022956

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Coordinates	2022955.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(tetrabutylazanium) hexa-μ~4~-hydroxido-dodeca-μ~2~-(4-octylpyrazolato)-<i>hexahedro</i>-octanickel
Formula	C164 H306 N26 Ni8 O6
Calculated formula	C164 H306 N26 Ni8 O6
Title of publication	An octanuclear nickel(II) pyrazolate cluster with a cubic Ni8 core and its methyl- and n-octyl-functionalized derivatives
Authors of publication	Al Isawi, Wisam A.; Zeller, Matthias; Mezei, Gellert
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	12
Pages of publication	1199 - 1206
a	13.973 ± 0.008 Å
b	20.765 ± 0.01 Å
c	31.873 ± 0.014 Å
α	99.896 ± 0.017°
β	94.798 ± 0.017°
γ	99.1 ± 0.02°
Cell volume	8937 ± 8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.1849
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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