Crystallography Open Database

Information card for entry 4132933

Preview

Coordinates	4132933.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(SBPy3)Zn(tpena)](ClO4)6(H2O)3
Formula	C42 H45 Cl3 Fe N10 O15.5 Zn
Calculated formula	C42 H45 Cl3 Fe N10 O15.5 Zn
SMILES	Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Zn]12345[O]=C(O[Fe]6789[N](Cc%10[n]9cccc%10)(CC[N]6=Cc6[n]7cccc6)Cc6[n]8cccc6)C[N]5(Cc5[n]3cccc5)CC[N]4(Cc3[n]1cccc3)Cc1[n]2cccc1.O.O
Title of publication	Photoinduced O<sub>2</sub>-Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex.
Authors of publication	Wegeberg, Christina; Fernández-Alvarez, Víctor M; de Aguirre, Adiran; Frandsen, Cathrine; Browne, Wesley R.; Maseras, Feliu; McKenzie, Christine J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	43
Pages of publication	14150 - 14160
a	13.3863 ± 0.0003 Å
b	17.7438 ± 0.0004 Å
c	40.7345 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	9675.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.184
Weighted residual factors for all reflections included in the refinement	0.1885
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4132933.cif
242794	2019-11-26	cif/ Adding structures of 4132933 via cif-deposit CGI script.	4132933.cif