Crystallography Open Database

Information card for entry 7214573

Preview

Coordinates	7214573.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diammonium tetrabromocuprate dihydrate
Formula	Br4 Cu H12 N2 O2
Calculated formula	Br4 Cu H12 N2 O2
SMILES	[Cu]([OH2])([OH2])(Br)Br.[NH4+].[NH4+].[Br-].[Br-]
Title of publication	Ferroelastoelectric ordering in (NH4)2CuBr4·2H2O single crystal
Authors of publication	Małuszyńska, Hanna; Tylczyński, Zbigniew; Cousson, Alain
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	37
Pages of publication	7498
a	7.869 ± 0.0011 Å
b	7.869 ± 0.0011 Å
c	8.248 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	510.73 ± 0.14 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	5
Space group number	113
Hermann-Mauguin space group symbol	P -4 21 m
Hall space group symbol	P -4 2ab
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.832 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7214573.cif
180476	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/45.	7214573.cif
110309	2014-04-18	cif/ Adding structures of 7214570, 7214571, 7214572, 7214573 via cif-deposit CGI script.	7214573.cif