Crystallography Open Database

Information card for entry 2020879

2020878 << 2020879 >> 2020880

Preview

Coordinates	2020879.cif
Structure factors	2020879.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris[<i>N</i>-(2-hydroxyethyl)-2,2'-iminodiiethanolato]tris(2,2',2''-\ nitrilotriethanolato)tetrairon(II)triiron(III) bis(perchlorate)
Formula	C36 H75 Cl2 Fe7 N6 O26
Calculated formula	C36 H75 Cl2 Fe7 N6 O26
SMILES	[Fe]12345[O]67[Fe]89%10%11[OH]CC[N]%11(CC7)CC[O]8[Fe]78%11%12[O]19CC[N]%12(CCO7)CC[O]8[Fe]1789[O]2%11CC[N]9(CC[OH]1)CC[O]7[Fe]1279[O]%113[Fe]3%12%13([OH]CC[N]%13(CC%11)CC[O]3[Fe]3%11%136[O]5%12CC[N]%13(CCO3)CC[O]%10%11)[O]7CC[N]9(CC[O]481)CCO2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Triethanolaminate iron perchlorate revisited: change of space group, chemical composition and oxidation states in [Fe~7~(tea)~3~(tea-H)~3~](ClO~4~)~2~ (tea-H~3~ is triethanolamine)
Authors of publication	van der Horn, Jitschaq A.; Lutz, Martin
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	2
a	22.0884 ± 0.0006 Å
b	22.0884 ± 0.0006 Å
c	22.0884 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	10776.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205155 (current)	2018-01-13	cif/ hkl/ Adding structures of 2020879 via cif-deposit CGI script.	2020879.cif 2020879.hkl