Crystallography Open Database

Information card for entry 1560104

Preview

Coordinates	1560104.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ammonium nickel hexathiocyanatobismuthate
Formula	C4 H2.67 Bi0.67 N4.67 Ni0.67 S4
Calculated formula	C4 H2.66667 Bi0.666667 N4.66667 Ni0.666667 S4
Title of publication	Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}
Authors of publication	Lee, Jie Yie; Ling, Sanliang; Argent, Stephen P.; Senn, Mark S.; Cañadillas-Delgado, Laura; Cliffe, Matthew J.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3516 - 3525
a	8.4472 ± 0.0012 Å
b	8.7119 ± 0.001 Å
c	11.9671 ± 0.0009 Å
α	97.041 ± 0.006°
β	90.364 ± 0.007°
γ	91.558 ± 0.009°
Cell volume	873.67 ± 0.17 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.114
Residual factor for significantly intense reflections	0.0963
Weighted residual factors for significantly intense reflections	0.2845
Weighted residual factors for all reflections included in the refinement	0.3111
Goodness-of-fit parameter for all reflections included in the refinement	1.266
Diffraction radiation wavelength	0.9455 Å
Diffraction radiation type	neutrons
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263673 (current)	2021-04-05	cif/ Updating files of 1560103, 1560104, 1560105, 1560106, 1560107, 1560108, 1560109 Original log message: Adding full bibliography for 1560103--1560109.cif.	1560104.cif
261012	2021-01-17	cif/ Adding structures of 1560103, 1560104, 1560105, 1560106, 1560107, 1560108, 1560109 via cif-deposit CGI script.	1560104.cif