Crystallography Open Database

Information card for entry 1557770

Preview

Coordinates	1557770.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	manganese hexathiocyanatobismuthate thiocyanate heptahydrate
Formula	C7 H14 Bi Mn2 N7 O7 S7
Calculated formula	C7 H14 Bi Mn2 N7 O7 S7
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	8.3698 ± 0.0003 Å
b	26.0037 ± 0.0009 Å
c	12.2466 ± 0.0004 Å
α	90°
β	91.208 ± 0.002°
γ	90°
Cell volume	2664.83 ± 0.16 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1557770.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.	1557770.cif
250578	2020-04-10	cif/ Adding structures of 1557765, 1557766, 1557767, 1557768, 1557769, 1557770 via cif-deposit CGI script.	1557770.cif