Crystallography Open Database

Information card for entry 4329157

Preview

Coordinates	4329157.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[{phen(NH2)2}2NiCl2]
Formula	C12 H16 Cl2 N4 Ni
Calculated formula	C12 H16 Cl2 N4 Ni
SMILES	c12ccccc1[NH2][Ni]1([NH2]2)([NH2]c2ccccc2[NH2]1)(Cl)Cl
Title of publication	Exchange Coupling Mediated by N-H...Cl Hydrogen Bonds: Experimental and Theoretical Study of the Frustrated Magnetic System in Bis(o-phenylenediamine)nickel(II) Chloride
Authors of publication	Roger D. Willett; Carlos J. Gómez-García; Brendan Twamley; Silvia Gómez-Coca; Eliseo Ruiz
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5487 - 5493
a	11.247 ± 0.0003 Å
b	5.9034 ± 0.0002 Å
c	12.0886 ± 0.0003 Å
α	90°
β	115.143 ± 0.001°
γ	90°
Cell volume	726.58 ± 0.04 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0204
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0518
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
179394 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91.	4329157.cif
78197	2013-04-01	cif/ Adding structures of 4329157 via cif-deposit CGI script.	4329157.cif