Crystallography Open Database

Information card for entry 2018827

2018826 << 2018827 >> 2018828

Preview

Coordinates	2018827.cif
Structure factors	2018827.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[bis(1-aza-4-azoniabicyclo[2.2.2]octane)di-μ~3~-chlorido-tetra-μ~2~-chlorido-dichloridotricadmium(II)] dihydrate]
Formula	C12 H30 Cd3 Cl8 N4 O2
Calculated formula	C12 H30 Cd3 Cl8 N4 O2
SMILES	[Cd]1([Cl][Cd]234([Cl]5[Cd]6([Cl]4)(Cl)([Cl][Cd]4(Cl)(Cl)([Cl]6[Cd]5([Cl]2)([Cl]4)(Cl)[N]24CC[NH+](CC4)CC2)Cl)[N]24CC[NH+](CC4)CC2)[Cl]1[Cd]([Cl]3)(Cl)[N]12CC[NH+](CC1)CC2)(Cl)[N]12CC[NH+](CC1)CC2.O.O.O.O
Title of publication	A potential molecular ferroelectric material: poly[[bis(1-aza-4-azoniabicyclo[2.2.2]octane)di-μ~3~-chlorido-tetra-μ~2~-chlorido-dichloridotricadmium(II)] dihydrate]
Authors of publication	Zhou, Qin-Qin; Jin, Lei; Liao, Wei-Qiang; Zhang, Yi
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	237 - 240
a	6.8035 ± 0.0014 Å
b	21.209 ± 0.004 Å
c	9.0101 ± 0.0018 Å
α	90°
β	92.64 ± 0.03°
γ	90°
Cell volume	1298.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0331
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180857 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88.	2018827.cif 2018827.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018827.cif 2018827.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2018827.cif 2018827.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2018827.cif 2018827.hkl
78808	2013-04-02	cif/ Adding structures of 2018827 via cif-deposit CGI script.	2018827.cif