Crystallography Open Database

Information card for entry 1570858

Preview

Coordinates	1570858.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[2,6-bis(benzimidazol-2-yl)pyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II) bis(trifluoromethanesulfonate) diethyl ether monosolvate
Formula	C44 H36 F6 N10 Ni O7 S2
Calculated formula	C44 H36 F6 N10 Ni O7 S2
SMILES	[Ni]1234([n]5c6ccccc6[nH]c5c5[n]1c(c1[nH]c6ccccc6[n]21)ccc5)[n]1c2ccccc2[nH]c1c1cccc(c2[nH]c5c([n]32)cccc5)[n]41.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
Title of publication	Bis[2,6-bis(benzimidazol-2-yl)pyridine-κ3 N,N′,N′′]nickel(II) bis(trifluoromethanesulfonate) diethyl ether monosolvate
Authors of publication	Ruiz, Sarah E.; Arman, Hadi D.; Adrian, Rafael A.
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	1
Pages of publication	x240088
a	12.1089 ± 0.0003 Å
b	13.3568 ± 0.0003 Å
c	14.0513 ± 0.0004 Å
α	90°
β	98.955 ± 0.003°
γ	90°
Cell volume	2244.9 ± 0.1 Å³
Cell temperature	100 ± 0.13 K
Ambient diffraction temperature	100 ± 0.13 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1570858.cif
289259	2024-02-01	cif/ Adding structures of 1570858 via cif-deposit CGI script.	1570858.cif