Crystallography Open Database

Information card for entry 7223533

Preview

Coordinates	7223533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H84 Gd N3 Ni O9 S4
Calculated formula	C72 H84 Gd N3 Ni O9 S4
SMILES	[Gd]1234([O]5[Ni]6789[N](CC(C)(C[N]6=Cc6ccccc6O9)C[N]7=Cc6c5cccc6)=Cc5ccccc5[O]18)([O](C)c1c5Sc6c(O2)c(Sc2c([O]4C)c(Sc4c(O3)c(Sc1cc(c5)C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)c2)cc(C(C)(C)C)c6)[OH]C.O=C(C)C
Title of publication	Thiacalix[4]arene-supported heterodinuclear NiII-LnIII complexes: slow magnetic relaxation behavior in dysprosium analogue
Authors of publication	Ge, Jing-Yuan; Xie, Jia-Ze; Zhao, Zhuang-Yu; Ru, Jing; Song, You; Zuo, Jing-Lin
Journal of publication	RSC Adv.
Year of publication	2015
a	11.7413 ± 0.0008 Å
b	17.4898 ± 0.0011 Å
c	18.9005 ± 0.0012 Å
α	72.116 ± 0.001°
β	79.328 ± 0.001°
γ	77.727 ± 0.001°
Cell volume	3579.2 ± 0.4 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	0.0518
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
171595 (current)	2015-12-18	cif/ Adding structures of 7223533, 7223534, 7223535 via cif-deposit CGI script.	7223533.cif