Crystallography Open Database

Information card for entry 1519738

1519737 << 1519738 >> 1519739

Preview

Coordinates	1519738.cif

Structure parameters

Formula	C44 H46 Cl4 Co2 N16 O21
Calculated formula	C44 H36 Cl4 Co2 N16 O21
SMILES	c1cccc2c3cccc4C(N)=[N]5[N]6=C(c7cccc8c9cccc[n]9[Co]9%106([n]78)[N](=C(c6cccc(c7cccc[n]%107)[n]96)N)[N]6=C(c7cccc8c9cccc[n]9[Co]56([n]12)([n]34)[n]78)N)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O.O.O
Title of publication	C44H46Cl4Co2N16O21
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	992
a	25.808 ± 0.005 Å
b	11.9889 ± 0.0008 Å
c	17.384 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5378.8 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1519738.cif
136957	2015-05-19	cif/ Adding structures of 1519738 via cif-deposit CGI script.	1519738.cif