Crystallography Open Database

Information card for entry 1565170

Preview

Coordinates	1565170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H84 F2 Mg5 N4 O46
Calculated formula	C32 H84 F2 Mg5 N4 O46
SMILES	C(=O)(C[N]12CC(=O)O[Mg]23([O]2c4c(C1)cc(cc4C[N]14CC(=O)O[Mg]24(OC(=O)C1)([OH2])[OH2])F)([OH2])[OH2])O3.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.C(=O)(C[N]12CC(=O)O[Mg]23([O]2c4c(C1)cc(cc4C[N]14CC(=O)O[Mg]24(OC(=O)C1)([OH2])[OH2])F)([OH2])[OH2])O3.O.O.O.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	10.8336 ± 0.0003 Å
b	11.3855 ± 0.0003 Å
c	13.3069 ± 0.0004 Å
α	92.844 ± 0.002°
β	113.681 ± 0.003°
γ	90.617 ± 0.002°
Cell volume	1500.45 ± 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	0.034
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270573 (current)	2021-11-10	cif/ Adding structures of 1565170 via cif-deposit CGI script.	1565170.cif