Crystallography Open Database

Information card for entry 1517153

Preview

Coordinates	1517153.cif

Structure parameters

Formula	C56 H50 Cr2 Mn N16 O9
Calculated formula	C56 H32 Cr2 Mn N16 O9
SMILES	C([Cr]1(C#N)(C#N)(C#N)[n]2cccc3ccc4ccc[n]1c4c23)#[N][Mn]12([N]#C[Cr]3(C#N)(C#N)(C#N)[n]4cccc5ccc6ccc[n]3c6c45)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O.O.O.O.O.O.O.O
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	13.5836 ± 0.0014 Å
b	13.7161 ± 0.0014 Å
c	17.2994 ± 0.0018 Å
α	93.879 ± 0.002°
β	106.332 ± 0.002°
γ	99.132 ± 0.002°
Cell volume	3032.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1211
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1517153.cif
120421	2014-07-15	cif/ Adding structures of 1517153 via cif-deposit CGI script.	1517153.cif