Crystallography Open Database

Information card for entry 4310047

Preview

Coordinates	4310047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 N7 Ni S2
Calculated formula	C20 H23 N7 Ni S2
Title of publication	Complexation to FeII, NiII, and ZnII of Multidentate Ligands Resulting from Condensation of 2-Pyridinecarboxaldehyde with α,ω-Triamines: Selective Imidazolidine/Hexahydropyrimidine Ring Opening Revisited
Authors of publication	Nicolas Bréfuel; Christine Lepetit; Sergiu Shova; Françoise Dahan; Jean-Pierre Tuchagues
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8916 - 8928
a	8.0178 ± 0.0016 Å
b	9.6784 ± 0.0019 Å
c	14.546 ± 0.003 Å
α	90°
β	101.21 ± 0.03°
γ	90°
Cell volume	1107.2 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1298
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.1932
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
179139 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/00.	4310047.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310047.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310047.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310047.cif