Crystallography Open Database

Information card for entry 4301002

Preview

Coordinates	4301002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H66 Fe2 N18 Ni O10
Calculated formula	C52 H66 Fe2 N18 Ni O10
SMILES	C(#[N][Ni]123([NH]4CN(C[NH]1CC[NH]3CN(C[NH]2CC4)CC)CC)[N]#C[Fe]123(C#N)N(C(=O)c4cccc[n]24)c2ccccc2N1C(=O)c1[n]3cccc1)[Fe]123(N(C(=O)c4cccc[n]14)c1ccccc1N2C(=O)c1[n]3cccc1)C#N.O.O.O.O.O.O
Title of publication	[Fe(bpb)(CN)2]- as a Versatile Building Block for the Design of Novel Low-Dimensional Heterobimetallic Systems: Synthesis, Crystal Structures, and Magnetic Properties of Cyano-Bridged FeIII-NiII Complexes [(bpb)2- = 1,2-Bis(pyridine-2-carboxamido)benzenate]
Authors of publication	Zhong-Hai Ni; Hui-Zhong Kou; Yi-Hua Zhao; Lei Zheng; Ru-Ji Wang; Ai-Li Cui; Osamu Sato
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2050 - 2059
a	9.012 ± 0.0018 Å
b	12.754 ± 0.003 Å
c	15.216 ± 0.003 Å
α	114.37 ± 0.03°
β	93.67 ± 0.03°
γ	105.56 ± 0.03°
Cell volume	1504 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.