Crystallography Open Database

Information card for entry 7246816

Preview

Coordinates	7246816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48 B2 F8 Fe0.65 N24 Ru0.35
Calculated formula	C24 H48 B2 F8 Fe0.65 N24 Ru0.35
Title of publication	Ferroelastic phase transition and the role of volume strain in the structural trapping of a metastable quenched low-spin high-symmetry phase in [Ru0.35Fe0.65(ptz)6](BF4)2
Authors of publication	Valverde-Muñoz, Francisco Javier; Torres Ramírez, Ricardo Guillermo; Ulhe, Abhilash; Trzop, Elzbieta; Dutta, Mousumi; Das, Chinmoy; Chakraborty, Pradip; Collet, Eric
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	25
Pages of publication	3588 - 3597
a	10.8178 ± 0.0003 Å
b	10.8178 ± 0.0003 Å
c	33.0213 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	3346.59 ± 0.19 Å³
Cell temperature	250 ± 0.3 K
Ambient diffraction temperature	250 ± 0.3 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
284916 (current)	2023-07-05	cif/ Updating files of 7246816, 7246817, 7246818 Original log message: Adding full bibliography for 7246816--7246818.cif.	7246816.cif
283944	2023-05-23	cif/ Adding structures of 7246816, 7246817, 7246818 via cif-deposit CGI script.	7246816.cif