Crystallography Open Database

Information card for entry 7227894

Preview

Coordinates	7227894.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dibromo-bis(4-cyanopyridine)Nickel
Chemical name	Dibromo-bis(4-cyanopyridine)Nickel
Formula	C12 H8 Br2 N4 Ni
Calculated formula	C12 H8 Br2 N4 Ni
SMILES	c1cc(C#N)cc[n]1[Ni]1([n]2ccc(cc2)C#N)([Br][Ni]([n]2ccc(cc2)C#N)([n]2ccc(cc2)C#N)[Br]1)(Br)Br
Title of publication	4-Cyanopyridine, a versatile mono- and bidentate ligand. Crystal structures of related coordination polymers determined by X-ray powder diffraction
Authors of publication	Zhao, Haishuang; Bodach, Alexander; Heine, Miriam; Krysiak, Yasar; Glinnemann, Jürgen; Alig, Edith; Fink, Lothar; Schmidt, Martin U.
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	2216
a	26.69813 ± 0.00038 Å
b	7.29357 ± 0.00011 Å
c	3.735946 ± 0.000042 Å
α	90°
β	90°
γ	90°
Cell volume	727.481 ± 0.017 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor R(I) for significantly intense reflections	0.01613
Goodness-of-fit parameter for all reflections	1.481
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204140 (current)	2017-12-10	cif/7/22/ Updating space group information in entries 7227893, 7227894, 7227895, 7227896, 7227897, 7227898, 7227899, 7228124, 7228131, 7228269, 7229412.	7227894.cif
196379	2017-05-06	cif/ Updating files of 7227893, 7227894, 7227895, 7227896, 7227897, 7227898, 7227899 Original log message: Adding full bibliography for 7227893--7227899.cif.	7227894.cif
194391	2017-03-22	cif/ Adding structures of 7227893, 7227894, 7227895, 7227896, 7227897, 7227898, 7227899 via cif-deposit CGI script.	7227894.cif