Crystallography Open Database

Information card for entry 1565171

Preview

Coordinates	1565171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H72 F2 N4 O40 Zn5
Calculated formula	C32 H72 F2 N4 O40 Zn5
SMILES	C1(=O)O[Zn]23([O]4c5c(cc(cc5C[N]2(CC(=O)O3)C1)F)C[N]12[Zn]4(OC(=O)C1)([OH2])OC(=O)C2)([OH2])[OH2].[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.C1(=O)C[N]23CC(=O)O[Zn]3(O1)([O]1c3c(C2)cc(cc3C[N]23CC(=O)O[Zn]13(OC(=O)C2)[OH2])F)([OH2])[OH2].O.O.O.O.O
Title of publication	Enhanced relative stability of heterobimetallic Fe(II), Zn(II), and Mg(II) clusters supported by a µ-phenoxo bridge
Authors of publication	Kerber, William D.; Hartnett, D. Sean; Wang, Aiqiu; Mafrice, Carson Hawkins; Siegler, Maxime A.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	506
Pages of publication	119547
a	10.5309 ± 0.0003 Å
b	10.8052 ± 0.0003 Å
c	13.7649 ± 0.0004 Å
α	102.549 ± 0.002°
β	109.982 ± 0.003°
γ	105.13 ± 0.003°
Cell volume	1337.44 ± 0.08 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270574 (current)	2021-11-10	cif/ Adding structures of 1565171 via cif-deposit CGI script.	1565171.cif