Crystallography Open Database

Information card for entry 1563758

Preview

Coordinates	1563758.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dinickel(II) helicate of ditopic 4-imidazole-triazole ligand
Chemical name	nickel(II) helicate of 1,3-Bis(5-(1H-imidazol-4-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene
Formula	C80 H96 B4 F16 N34 Ni2
Calculated formula	C80 H96 B4 F16 N34 Ni2
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1[n]2c(c[nH]1)c1[n]3nc(n1CC(C)C)c1cccc(c1)c1n[n]4c(n1CC(C)C)c1[n](c[nH]c1)[Ni]1564[n]4c[nH]cc4c4[n]1nc(n4CC(C)C)c1cccc(c1)c1n[n]4[Ni]723([n]2c[nH]cc2c2[n]7nc(c3cccc(c3)c3n[n]6c(c6c[nH]c[n]56)n3CC(C)C)n2CC(C)C)[n]2c(c4n1CC(C)C)c[nH]c2.C(#N)C.C(#N)C.[B](F)(F)(F)[F-].C(#N)C.C(#N)C
Title of publication	Correlations between ligand field ΔO, spin crossover T1/2 and redox potential Epa in a family of five dinuclear helicates
Authors of publication	Singh, Sandhya; Brooker, Sally
Journal of publication	Chemical Science
Year of publication	2021
a	19.9782 ± 0.0004 Å
b	29.8827 ± 0.0005 Å
c	37.7594 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	22542.5 ± 0.8 Å³
Cell temperature	100.02 ± 0.13 K
Ambient diffraction temperature	100.02 ± 0.13 K
Number of distinct elements	6
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2175
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266758 (current)	2021-06-29	cif/ Adding structures of 1563751, 1563752, 1563753, 1563754, 1563755, 1563756, 1563757, 1563758, 1563759 via cif-deposit CGI script.	1563758.cif