Crystallography Open Database

Information card for entry 1517155

Preview

Coordinates	1517155.cif

Structure parameters

Formula	C52 H68 Fe2 N16 Ni O4
Calculated formula	C52 H68 Fe2 N16 Ni O4
SMILES	[Ni]123([N]#C[Fe]4([n]5cccc6ccc7ccc[n]4c7c56)(C#N)(C#N)C#N)([N]#C[Fe]4([n]5cccc6ccc7ccc[n]4c7c56)(C#N)(C#N)C#N)[NH]4C(C[C@H]([NH]2CC[NH]1C(C[C@@H]([NH]3CC4)C)(C)C)C)(C)C.OC.OC.OC.OC
Title of publication	Syntheses, crystal structures and magnetic properties of three cyano-bridged trinuclear clusters based on modified hexacyanometalates building blocksOriginal
Authors of publication	Hongbo Zhou; Qian Zhang; Yuqi Yang; Yan Xu; Hu Zhou; Xiaoping Shen
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	402
Pages of publication	97 - 103
a	10.7448 ± 0.0016 Å
b	19.343 ± 0.003 Å
c	14.252 ± 0.0016 Å
α	90°
β	114.446 ± 0.008°
γ	90°
Cell volume	2696.5 ± 0.7 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517155.cif
120423	2014-07-15	cif/ Adding structures of 1517155 via cif-deposit CGI script.	1517155.cif