Crystallography Open Database

Information card for entry 1560106

Preview

Coordinates	1560106.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methylammonium nickel hexathiocyanatobismuthate
Formula	C7 Bi N7 Ni S6
Calculated formula	C7 Bi N7 Ni S6
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	12.216 ± 0.0001 Å
b	36.8375 ± 0.0004 Å
c	24.5263 ± 0.0003 Å
α	90°
β	90.224 ± 0.001°
γ	90°
Cell volume	11036.9 ± 0.2 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1560106.cif
261012	2021-01-17	cif/ Adding structures of 1560103, 1560104, 1560105, 1560106, 1560107, 1560108, 1560109 via cif-deposit CGI script.	1560106.cif