Crystallography Open Database

Information card for entry 1519538

1519537 << 1519538 >> 1519539

Preview

Coordinates	1519538.cif

Structure parameters

Formula	C24 H24 Cl2 Cu2 N10 O12
Calculated formula	C24 H24 Cl2 Cu2 N10 O12
SMILES	[Cu]123(n4[n]5[Cu]6([OH2])([n]7ccccc7c7n6[n]2c(n7)c2[n]3cccc2)[n]2c(c5nc4c3[n]1cccc3)cccc2)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
Title of publication	C24H24Cl2Cu2N10O12
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	986
a	9.3024 ± 0.0005 Å
b	9.7983 ± 0.0006 Å
c	10.0972 ± 0.0006 Å
α	110.719 ± 0.002°
β	109.62 ± 0.002°
γ	102.964 ± 0.002°
Cell volume	746.81 ± 0.08 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	0.0841
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1519538.cif
136122	2015-05-12	cif/ Adding structures of 1519538 via cif-deposit CGI script.	1519538.cif