Crystallography Open Database

Information card for entry 1557765

Preview

Coordinates	1557765.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	zinc(II) hexathiocyantosbismuthate(III)
Formula	C12 Bi2 N12 S12 Zn3
Calculated formula	C12 Bi2 N12 S12 Zn3
Title of publication	The structures of ordered defects in thiocyanate analogues of Prussian Blue
Authors of publication	Cliffe, Matthew J.; Keyzer, Evan N.; Bond, Andrew D.; Astle, Maxwell A.; Grey, Clare P.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	17
Pages of publication	4430 - 4438
a	26.3104 ± 0.0004 Å
b	8.4587 ± 0.0001 Å
c	15.7403 ± 0.0003 Å
α	90°
β	93.63 ± 0.001°
γ	90°
Cell volume	3496 ± 0.09 Å³
Cell temperature	109 K
Ambient diffraction temperature	109 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
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
257320 (current)	2020-10-06	cif/ Updating files of 1557765, 1557766, 1557767, 1557768, 1557769, 1557770 Original log message: Adding full bibliography for 1557765--1557770.cif.	1557765.cif
252726	2020-06-05	cif/ Updating files of 1557765, 1557766, 1557767, 1557768, 1557769, 1557770 Original log message: Adding full bibliography for 1557765--1557770.cif.	1557765.cif
250578	2020-04-10	cif/ Adding structures of 1557765, 1557766, 1557767, 1557768, 1557769, 1557770 via cif-deposit CGI script.	1557765.cif