Crystallography Open Database

Information card for entry 2022954

2022953 << 2022954 >> 2022955

Preview

Coordinates	2022954.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(tetrabutylazanium) hexa-μ~4~-hydroxido-dodeca-μ~2~-(4-methylpyrazolato)-<i>hexahedro</i>-octanickel 1,2-dichloroethane 7.196-solvate
Formula	C94.39 H164.78 Cl14.39 N26 Ni8 O6
Calculated formula	C94.392 H164.784 Cl14.392 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	30.39 ± 0.0018 Å
b	14.5762 ± 0.0009 Å
c	14.5141 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6429.3 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	53
Hermann-Mauguin space group symbol	P m n a
Hall space group symbol	-P 2ac 2
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2524
Weighted residual factors for all reflections included in the refinement	0.2542
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	2022954.cif