Crystallography Open Database

Information card for entry 2022953

2022952 << 2022953 >> 2022954

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Coordinates	2022953.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrabutylazanium tetramethylazanium hexa-μ~4~-hydroxido-dodeca-μ~2~-pyrazolato-<i>hexahedro</i>-octanickel
Formula	C56 H90 N26 Ni8 O6
Calculated formula	C56 H90 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	16.6921 ± 0.0004 Å
b	16.6921 ± 0.0004 Å
c	12.4112 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3458.09 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287920 (current)	2023-12-01	cif/ hkl/ Adding structures of 2022953, 2022954, 2022955 via cif-deposit CGI script.	2022953.cif