Crystallography Open Database

Information card for entry 1550897

Preview

Coordinates	1550897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 Cr2 Dy2 N6 O18
Calculated formula	C72 H78 Cr2 Dy2 N6 O18
SMILES	[Dy]1234567([OH]8[Cr]9%10%11([O]=C(c%12ccc(cc%12)C)O[Dy]%12%13%14%15%16%17([OH]9[Cr]8([O]4CC[N]1(CC[O]3%11)Cc1[n]2cccc1)([O]=C(O6)c1ccc(cc1)C)([O]%16CC[N]%17(CC[O]%10%13)Cc1[n]%12cccc1)[O]=C(O%14)c1ccc(cc1)C)[O]=C(O%15)c1ccc(cc1)C)[O]=C(O5)c1ccc(cc1)C)[O]=C(O7)c1ccc(cc1)C.N#CC.N#CC
Title of publication	Mechanism of Magnetization Relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe, Al) “Butterfly” Complexes: How Important Are the Transition Metal Ions Here?
Authors of publication	Peng, Yan; Singh, Mukesh Kumar; Mereacre, Valeriu; Anson, Christopher; Rajaraman, Gopalan; Powell, Annie K.
Journal of publication	Chemical Science
Year of publication	2019
a	28.044 ± 0.003 Å
b	10.4184 ± 0.0009 Å
c	24.335 ± 0.003 Å
α	90°
β	94.793 ± 0.009°
γ	90°
Cell volume	7085.2 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0911
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	0.863
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
214658 (current)	2019-04-17	cif/ Adding structures of 1550897, 1550898, 1550899, 1550900 via cif-deposit CGI script.	1550897.cif