Crystallography Open Database

Information card for entry 2311847

Preview

Coordinates	2311847.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	Ni_TFDIB
Chemical name	<i>trans</i>-Tetrakis(4-vinylpyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)nickel(II)–2,3,5,6-tetrafluoro-1,4-diiodobenzene (1/1)
Formula	C36 H28 F4 I2 N6 Ni S2
Calculated formula	C36 H28 F4 I2 N6 Ni S2
SMILES	c1cc(cc[n]1[Ni](N=C=S)(N=C=S)([n]1ccc(cc1)C=C)([n]1ccc(C=C)cc1)[n]1ccc(C=C)cc1)C=C.c1(c(c(c(c(c1F)I)F)F)I)F
Title of publication	Halogen bonds on demand: I···S contacts in cocrystals of trans-bis(thiocyanato-κN)tetrakis(4-vinylpyridine-κN)nickel(II) and 2,3,5,6-tetrafluoro-1,4-diiodobenzene.
Authors of publication	Şerb, Mihaela-Diana; Merkens, Carina; Kalf, Irmgard; Englert, Ulli
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2015
Journal volume	71
Journal issue	Pt 11
Pages of publication	991 - 995
a	16.2034 ± 0.0014 Å
b	16.2034 Å
c	28.698 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7534.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311847.cif
246136	2019-12-26	cif/ Adding structures of 2311847 via cif-deposit CGI script.	2311847.cif