Crystallography Open Database

Information card for entry 7059153

Preview

Coordinates	7059153.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tris(2-Picolylamine)-iron(ii) chloride ethanol 2-propanol solvate
Chemical name	tris(2-Picolylamine)-iron(ii) chloride ethanol 2-propanol solvate
Formula	C20.25 H30.5 Cl2 Fe N6 O
Calculated formula	C20.256 H30.512 Cl2 Fe N6 O
Title of publication	Chemical disorder and spin crossover in a mixed ethanol‒2-propanol solvate of FeII tris(2-picolylamine) dichloride
Authors of publication	Chernyshov, Dmitry; Vangdal, Brita; Törnroos, Karl Wilhelm; Bürgi, Hans-Beat
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	6
Pages of publication	1277
a	11.3341 ± 0.0012 Å
b	21.512 ± 0.002 Å
c	19.3534 ± 0.0018 Å
α	90°
β	95.525 ± 0.008°
γ	90°
Cell volume	4696.8 ± 0.8 Å³
Cell temperature	16 ± 2 K
Ambient diffraction temperature	16 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1 (2*a+c,b,c)
Hall space group symbol	-P 2ybc (1/2x,y,-1/2x+z)
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71058 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
244080 (current)	2019-11-28	cif/ Adding structures of 7059153, 7059154, 7059155, 7059156 via cif-deposit CGI script.	7059153.cif