Crystallography Open Database

Information card for entry 1519546

1519545 << 1519546 >> 1519547

Preview

Coordinates	1519546.cif

Structure parameters

Formula	C42 H41 Cl4 Cu4 N11 O24
Calculated formula	C42 H41 Cl4 Cu4 N11 O24
SMILES	c1cccc2c3cccc4C5N([N]6=Cc7ccccc7[O]7[Cu]6([O]=5)([O]5c6c(C=[N]9[Cu]75[O]=C5N9[Cu]7([n]8ccccc8c8cccc5[n]78)([OH2])[OH2])cccc6)OCl(=O)(=O)=O)[Cu]([n]12)([n]34)([N]#CC)[N]#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.C(#N)C.O
Title of publication	C42H41Cl4Cu4N11O24
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	979
a	7.9404 ± 0.0001 Å
b	19.2434 ± 0.0002 Å
c	19.4392 ± 0.0002 Å
α	111.196 ± 0.001°
β	101.568 ± 0.001°
γ	92.264 ± 0.001°
Cell volume	2692.64 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519546.cif
136144	2015-05-13	cif/ Adding structures of 1519546 via cif-deposit CGI script.	1519546.cif