Crystallography Open Database

Information card for entry 7056244

Preview

Coordinates	7056244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H74 B2 Cu Fe2 N21 O10 Tb
Calculated formula	C58 H74 B2 Cu Fe2 N21 O10 Tb
SMILES	[Tb]1234([O]5[Cu]67[O]1c1c([O]4C)cccc1C=[N]7[C@H]1CCCC[C@@H]1[N]6=Cc1cccc([O]3C)c15)([OH2])([OH2])([OH2])[O]=N(=O)O2.[Fe]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#N)(C#N)C#N.[Fe]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#N)(C#N)C#N
Title of publication	Synthesis, Structures and Magnetic Properties of Chiral 3d-3d'-4f Heterotrimetallic Complexes Based on [(Tp*)Fe(CN)3]-
Authors of publication	Deng, Xiao-Wei; Cai, Li-Zheng; Zhu, Zhao-Xia; Gao, Feng; Zhou, Yanling; Yao, Min-Xia
Journal of publication	New J. Chem.
Year of publication	2017
a	13.5669 ± 0.0013 Å
b	16.1004 ± 0.0016 Å
c	17.8246 ± 0.0018 Å
α	90°
β	103.271 ± 0.001°
γ	90°
Cell volume	3789.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
197017 (current)	2017-05-27	cif/ Adding structures of 7056240, 7056241, 7056242, 7056243, 7056244, 7056245 via cif-deposit CGI script.	7056244.cif