Crystallography Open Database

Information card for entry 4328997

Preview

Coordinates	4328997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 Cl2 Cu N20
Calculated formula	C4 H12 Cl2 Cu N20
SMILES	c1([nH]nn[n]1[Cu](Cl)(Cl)([n]1c([nH]nn1)N)([n]1c([nH]nn1)N)[n]1c([nH]nn1)N)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	9.5134 ± 0.001 Å
b	9.5134 ± 0.001 Å
c	8.8507 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	801 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0248
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0533
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4328997.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4328997.cif
78037	2013-04-01	cif/ Adding structures of 4328997 via cif-deposit CGI script.	4328997.cif