Crystallography Open Database

Information card for entry 1563753

Preview

Coordinates	1563753.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Fe2(L4OIm-meta)3](BF4)4
Formula	C76 H90 B4 F16 Fe2 N28 O14
Calculated formula	C76 H90 B4 F16 Fe2 N28 O14
Title of publication	Correlations between ligand field ΔO, spin crossover T1/2 and redox potential Epa in a family of five dinuclear helicates
Authors of publication	Singh, Sandhya; Brooker, Sally
Journal of publication	Chemical Science
Year of publication	2021
a	12.9427 ± 0.0004 Å
b	15.5781 ± 0.0006 Å
c	26.0851 ± 0.0009 Å
α	93.702 ± 0.003°
β	101.308 ± 0.003°
γ	93.154 ± 0.003°
Cell volume	5134.2 ± 0.3 Å³
Cell temperature	253 ± 0.1 K
Ambient diffraction temperature	253 ± 0.1 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	0.1189
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2495
Weighted residual factors for all reflections included in the refinement	0.2745
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
266758 (current)	2021-06-29	cif/ Adding structures of 1563751, 1563752, 1563753, 1563754, 1563755, 1563756, 1563757, 1563758, 1563759 via cif-deposit CGI script.	1563753.cif