Crystallography Open Database

Information card for entry 4516069

Preview

Coordinates	4516069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 Er2 Fe2 N6 O18
Calculated formula	C72 H78 Er2 Fe2 N6 O18
SMILES	C1C[O]2[Er]345678([N]1(CC[O]5[Fe]159([OH]4[Fe]4%102([O]=C(O6)c2ccc(cc2)C)[OH]1[Er]126%11([N](CC[O]52)(CC[O]46)Cc2cccc[n]12)(OC(=[O]9)c1ccc(cc1)C)(OC(=[O]%10)c1ccc(cc1)C)[O]=C(O%11)c1ccc(cc1)C)[O]=C(O7)c1ccc(cc1)C)Cc1cccc[n]31)[O]=C(O8)c1ccc(cc1)C.C(#N)C.C(#N)C
Title of publication	Butterfly M<sub>2</sub><sup>III</sup>Er<sub>2</sub> (M<sup>III</sup> = Fe and Al) SMMs: Synthesis, Characterization, and Magnetic Properties.
Authors of publication	Peng, Yan; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	6
Pages of publication	6360 - 6368
a	28.6269 ± 0.0007 Å
b	10.5683 ± 0.0003 Å
c	24.3695 ± 0.0005 Å
α	90°
β	94.926 ± 0.002°
γ	90°
Cell volume	7345.5 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
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
226087 (current)	2019-11-10	cif/ Adding structures of 4516069 via cif-deposit CGI script.	4516069.cif