Crystallography Open Database

Information card for entry 7025990

Preview

Coordinates	7025990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 Cl4 N8 Ni O8
Calculated formula	C32 H34 Cl4 N8 Ni O8
SMILES	c12c(n(c(=O)c(c1C)C#N)CC)O[Ni]1([N](=N2)c2cc(c(cc2)Cl)Cl)([OH]C)([N](=Nc2c(n(c(=O)c(c2C)C#N)CC)O1)c1cc(c(cc1)Cl)Cl)[OH]C.O.O
Title of publication	The first observation of azo-hydrazone and cis-trans tautomerisms for disperse yellow dyes and their nickel(II) and copper(II) complexes.
Authors of publication	You, Wei; Zhu, Hao-Yu; Huang, Wei; Hu, Bin; Fan, Ying; You, Xiao-Zeng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	34
Pages of publication	7876 - 7880
a	21.943 ± 0.003 Å
b	24.179 ± 0.004 Å
c	7.5298 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3995 ± 1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	37
Hermann-Mauguin space group symbol	C c c 2
Hall space group symbol	C 2 -2c
Residual factor for all reflections	0.0978
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.1902
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
179965 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/59.	7025990.cif
93373	2014-01-13	cif/ Adding structures of 7025988, 7025989, 7025990, 7025991, 7025992 via cif-deposit CGI script.	7025990.cif