Crystallography Open Database

Information card for entry 7026358

Preview

Coordinates	7026358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cu4 N18 O11
Calculated formula	C20 H20 Cu4 N18 O11
SMILES	[Cu]123[O]4[Cu]5([NH]C6=[N]4[Cu]4([O]7[Cu]8([NH]C(=[N]37)c3[n]2cccn3)[n]2c(nccc2)C(=[N]8O4)N)(ON(=O)=O)[n]2c6nccc2)[N](=C(N)c2[n]5cccn2)O1.O=N(=O)[O-].O
Title of publication	Use of 2-pyrimidineamidoxime to generate polynuclear homo-/heterometallic assemblies: synthesis, crystal structures and magnetic study with theoretical investigations on the exchange mechanism.
Authors of publication	Gole, Bappaditya; Chakrabarty, Rajesh; Mukherjee, Sandip; Song, You; Mukherjee, Partha Sarathi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	41
Pages of publication	9766 - 9778
a	27.924 ± 0.006 Å
b	16.597 ± 0.003 Å
c	15.514 ± 0.003 Å
α	90°
β	121.934 ± 0.008°
γ	90°
Cell volume	6102 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.176
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.2403
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179969 (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 7/02/63.	7026358.cif
93473	2014-01-13	cif/ Adding structures of 7026357, 7026358, 7026359 via cif-deposit CGI script.	7026358.cif