Crystallography Open Database

Information card for entry 7043657

Preview

Coordinates	7043657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H22 Cl5 Cu N3 O2
Calculated formula	C6 H22 Cl5 Cu N3 O2
SMILES	O.O.[Cu](Cl)(Cl)([Cl-])([Cl-])[Cl-].[NH+]1(CC[NH2+]CC1)CC[NH3+]
Title of publication	Sequential dielectric phase transitions induced by the vibrations of water molecules in an organic-inorganic hybrid halide (N-(2-ammoniumethyl)piperazinium) CuCl5·2H2O
Authors of publication	Wang, Zhongxia; Lu, Yang; Zafar, Zainab; Liu, Yu-Ling; Chen, Hai-Peng; Ge, Jia-Zhen
Journal of publication	Dalton Trans.
Year of publication	2017
a	9.551 ± 0.0012 Å
b	9.2511 ± 0.0012 Å
c	17.878 ± 0.003 Å
α	90°
β	97.503 ± 0.009°
γ	90°
Cell volume	1566.1 ± 0.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
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	0.0704
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
198773 (current)	2017-07-18	cif/ Adding structures of 7043652, 7043653, 7043654, 7043655, 7043656, 7043657 via cif-deposit CGI script.	7043657.cif