Crystallography Open Database

Information card for entry 1563756

Preview

Coordinates	1563756.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dinickel(II) helicate of ditopic 2-imidazole-triazole ligand
Chemical name	nickel(II) helicate of 1,3-bis(5-(1H-imidazol-2-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene
Formula	C74 H87 B2 F8 N31 Ni2
Calculated formula	C74 H87 B2 F8 N31 Ni2
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	14.3289 ± 0.0004 Å
b	22.2707 ± 0.0006 Å
c	35.2655 ± 0.0011 Å
α	90°
β	96.353 ± 0.003°
γ	90°
Cell volume	11184.6 ± 0.6 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1472
Residual factor for significantly intense reflections	0.1241
Weighted residual factors for significantly intense reflections	0.3255
Weighted residual factors for all reflections included in the refinement	0.3406
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1563756.cif