Crystallography Open Database

Information card for entry 1557769

Preview

Coordinates	1557769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H74 Bi5 N33 Ni6 O16 S30
Calculated formula	C30 H8 Bi5 N33 Ni6 O16 S30
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	11.8567 ± 0.0002 Å
b	11.8653 ± 0.0002 Å
c	18.3824 ± 0.0004 Å
α	84.0731 ± 0.0007°
β	76.714 ± 0.0007°
γ	85.1942 ± 0.0008°
Cell volume	2498.6 ± 0.08 Å³
Cell temperature	111 K
Ambient diffraction temperature	111 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0737
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1557769.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.	1557769.cif
250578	2020-04-10	cif/ Adding structures of 1557765, 1557766, 1557767, 1557768, 1557769, 1557770 via cif-deposit CGI script.	1557769.cif