Crystallography Open Database

Information card for entry 2311496

Preview

Coordinates	2311496.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[bis(1,2,3-benzotriazolium) [[tetrachloridobismuth(III)]-μ-chlorido] dihydrate]
Formula	C12 H16 Bi Cl5 N6 O2
Calculated formula	C12 H16 Bi Cl5 N6 O2
SMILES	[Bi](Cl)(Cl)(Cl)(Cl)[Cl][Bi](Cl)(Cl)(Cl)(Cl)Cl.O.c12ccccc1[nH]n[nH+]2.O.c12ccccc1[nH]n[nH+]2.O.c12ccccc1[nH]n[nH+]2.O.c12ccccc1[nH]n[nH+]2
Title of publication	Synthesis, crystal structure and Hirshfeld surface analysis of a polymeric bis-muthate(III) halide complex, (C<sub>6</sub>H<sub>6</sub>N<sub>3</sub>)<sub>2</sub>[BiCl<sub>5</sub>]·2H<sub>2</sub>O.
Authors of publication	Boukoum, Chaima; Aloui, Zouhaier; Ferretti, Valeria; Abid, Sonia
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1759 - 1763
a	19.4627 ± 0.0004 Å
b	13.8181 ± 0.0004 Å
c	7.7343 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2080.04 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
245931 (current)	2019-12-25	cif/ Adding structures of 2311496 via cif-deposit CGI script.	2311496.cif