Crystallography Open Database

Information card for entry 1556611

Preview

Coordinates	1556611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H60 Cl6 Dy Fe O4 P4
Calculated formula	C72 H60 Cl6 Dy Fe O4 P4
SMILES	[Dy](Cl)(Cl)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Fe](Cl)(Cl)(Cl)[Cl-]
Title of publication	Mononuclear Dysprosium(III) Complexes with Triphenylphosphine Oxide Ligands: Controlling the Coordination Environment and Magnetic Anisotropy
Authors of publication	Langley, S.K.; Vignesh, K.R.; Holton, K.; Benjamin, S.; Hix, G.B.; Phonsri, W.; Moubaraki, B.; Murray, K.S.; Rajaraman, G.
Journal of publication	Inorganics
Year of publication	2018
Journal volume	6
Pages of publication	61
a	19.4549 ± 0.0002 Å
b	19.8966 ± 0.0003 Å
c	19.9214 ± 0.0003 Å
α	90.301 ± 0.001°
β	96.296 ± 0.001°
γ	115.612 ± 0.001°
Cell volume	6899.73 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
245249 (current)	2019-12-17	cif/ Adding structures of 1556611 via cif-deposit CGI script.	1556611.cif