Crystallography Open Database

Information card for entry 7243122

Preview

Coordinates	7243122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H65 Cl2 N5 Ni4 O14
Calculated formula	C64 H61 Cl2 N5 Ni4 O14
SMILES	[Ni]1234([N](c5cc(ccc5[OH]2)C)=Cc2c(O1)c(ccc2)OC)[Cl]1[Ni]25([O]3c3c(cccc3C=[N]2c2c(ccc(c2)C)O5)[O]4C)([Cl]2[Ni]341([N](=Cc1cccc5c1[O]3[Ni]132(Oc2c(C=[N]1c1c(ccc(c1)C)O3)cccc2OC)[O]5C)c1cc(ccc1[OH]4)C)[N]#CC)[OH]C.OC
Title of publication	Synthesis, oligomerization and catalytic studies of a redox-active Ni4-cubane: a detailed mechanistic investigation
Authors of publication	Kushvaha, Saroj Kumar; Francis, Maria; Kumar, Jayasree; Nag, Ekta; Ravichandran, Prathap; Roy, Sudipta; Chandra Mondal, Kartik
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	37
Pages of publication	22849 - 22858
a	14.07 ± 0.007 Å
b	14.216 ± 0.008 Å
c	19.039 ± 0.011 Å
α	76.64 ± 0.03°
β	68.85 ± 0.02°
γ	63.449 ± 0.018°
Cell volume	3166 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
266839 (current)	2021-07-01	cif/ Adding structures of 7243120, 7243121, 7243122, 7243123 via cif-deposit CGI script.	7243122.cif