Crystallography Open Database

Information card for entry 4328996

Preview

Coordinates	4328996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 Cl2 Co N20
Calculated formula	C4 H12 Cl2 Co N20
SMILES	c1([nH]nn[n]1[Co]([n]1c([nH]nn1)N)([n]1c([nH]nn1)N)([n]1c([nH]nn1)N)(Cl)Cl)N
Title of publication	Two Acentric Mononuclear Molecular Complexes with Unusual Magnetic and Ferroelectric Properties
Authors of publication	Fang-Hua Zhao; Yun-Xia Che; Ji-Min Zheng; Fernande Grandjean; Gary J. Long
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4862 - 4868
a	9.7393 ± 0.0014 Å
b	9.7393 ± 0.0014 Å
c	8.4141 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	798.1 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	104
Hermann-Mauguin space group symbol	P 4 n c
Hall space group symbol	P 4 -2n
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0597
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179392 (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 4/32/89.	4328996.cif
78036	2013-04-01	cif/ Adding structures of 4328996 via cif-deposit CGI script.	4328996.cif