Crystallography Open Database

Information card for entry 1517697

Preview

Coordinates	1517697.cif

Structure parameters

Formula	C50 H52 Cr2 N16 Ni O6
Calculated formula	C50 H52 Cr2 N16 Ni O6
SMILES	[Ni]123([NH]4CCC[NH]1CC[NH]3CCC[NH]2CC4)([N]#C[Cr]123([n]4ccccc4C(=O)N1c1ccccc1N2C(=O)c1[n]3cccc1)C#N)[N]#C[Cr]123([n]4ccccc4C(=O)N1c1ccccc1N2C(=O)c1[n]3cccc1)C#N.O.O
Title of publication	Syntheses, crystal structures, and magnetic properties of a series of cyanide-bridged trinuclear chromate(III)-nickel(II)-chromate(III) complexes based on dicyanidechromate(III) building blocks
Authors of publication	Hui Chen; Bao-Xi Miao; Li-Fang Zhang; Guo-Ling Li; Zhong-Hai Ni
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	34 - 39
a	14.443 ± 0.003 Å
b	14.416 ± 0.003 Å
c	13.379 ± 0.003 Å
α	90°
β	95.96 ± 0.03°
γ	90°
Cell volume	2770.6 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0383
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1517697.cif
123753	2014-09-12	cif/ Adding structures of 1517697 via cif-deposit CGI script.	1517697.cif