Crystallography Open Database

Information card for entry 7056240

Preview

Coordinates	7056240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H74 B2 Cu Fe2 Gd N21 O10
Calculated formula	C58 H74 B2 Cu Fe2 Gd N21 O10
SMILES	[Gd]1234([O]5[Cu]67[O]3c3c([O]1C)cccc3C=[N]6[C@H]1CCCC[C@@H]1[N]7=Cc1cccc(c15)[O]2C)([OH2])([OH2])([OH2])ON(=[O]4)=O.[Fe]12([n]3n(c(C)cc3C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(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	13.5975 ± 0.0011 Å
b	16.1208 ± 0.0013 Å
c	17.9767 ± 0.0015 Å
α	90°
β	103.432 ± 0.001°
γ	90°
Cell volume	3832.8 ± 0.5 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	0.0618
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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.	7056240.cif