Crystallography Open Database

Information card for entry 4312756

Preview

Coordinates	4312756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H24 Cu2 N18 O4
Calculated formula	C32 H24 Cu2 N18 O4
SMILES	[Cu]12([OH2])([n]3ccccc3c3[n]2c(c2[n]1cccc2)c1[n]2[Cu]([OH2])([n]4ccccc14)([n]1ccccc1c32)(N=C=NC#N)N=C=NC#N)(N=C=NC#N)N=C=NC#N.O.O
Title of publication	Crystal Structures and Magnetic Properties of 2,3,5,6-Tetrakis(2-pyridyl)pyrazine (tppz)-Containing Copper(II) Complexes
Authors of publication	José Carranza; Conor Brennan; Jorunn Sletten; Juan Modesto Clemente-Juan; Francesc Lloret; Miguel Julve
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	8716 - 8727
a	8.4621 ± 0.0008 Å
b	40.687 ± 0.004 Å
c	10.4565 ± 0.001 Å
α	90°
β	102.213 ± 0.002°
γ	90°
Cell volume	3518.7 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1409
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
179166 (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 4/31/27.	4312756.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312756.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312756.cif
5819	2011-01-07	../uploads/cif-deposit/cod/cif Adding structures of 4312756 via cif-deposit CGI script.	4312756.cif