Crystallography Open Database

Information card for entry 2241214

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Structure parameters

Chemical name	Bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate
Formula	C12 H32 Bi2 Cl10 N4 O2
Calculated formula	C12 H32 Bi2 Cl10 N4 O2
SMILES	[Bi]1(Cl)(Cl)(Cl)(Cl)[Cl][Bi]([Cl]1)(Cl)(Cl)(Cl)Cl.C1C[NH+]2CC[NH+]1CC2.O.C1C[NH+]2CC[NH+]1CC2.O
Title of publication	Crystal structure of the new hybrid material bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate
Authors of publication	Chouri, Marwen; Boughzala, Habib
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	1384 - 1387
a	7.875 ± 0.003 Å
b	18.379 ± 0.005 Å
c	10.444 ± 0.004 Å
α	90°
β	105.95 ± 0.03°
γ	90°
Cell volume	1453.4 ± 0.9 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	0.0467
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
181913 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241214.cif 2241214.hkl
169809	2015-10-29	cif/ hkl/ Adding structures of 2241214 via cif-deposit CGI script.	2241214.cif 2241214.hkl