Crystallography Open Database

Information card for entry 1560109

Preview

Coordinates	1560109.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	triguanidinium hexanickel(II) pentahexathiocyanatobismuthate
Formula	C0.92 Bi0.15 N1.25 Ni0.17 S0.86
Calculated formula	C0.924333 Bi0.15 N1.25 Ni0.166667 S0.86
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	12.12528 ± 0.00002 Å
b	12.12528 ± 0.00002 Å
c	12.12528 ± 0.00002 Å
α	90°
β	90°
γ	90°
Cell volume	1782.69 ± 0.005 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	201
Hermann-Mauguin space group symbol	P n -3 :2
Hall space group symbol	-P 2ab 2bc 3
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.6889 Å
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.	1560109.cif
261012	2021-01-17	cif/ Adding structures of 1560103, 1560104, 1560105, 1560106, 1560107, 1560108, 1560109 via cif-deposit CGI script.	1560109.cif