Crystallography Open Database

Information card for entry 3500125

Preview

Coordinates	3500125.cif
Structure factors	3500125.hkl

Structure parameters

Formula	C12 H16 Cl2 Cu N8 O12
Calculated formula	C12 H16 Cl2 Cu N8 O12
SMILES	[Cu]([n]1cnn2c1NC(C)=CC2=O)([n]1cnc2NC(C)=CC(=O)n12)([OH2])([OH2])OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
Authors of publication	Noelia Santamaría; Miguel Quirós; Juan M. Salas
Journal of publication	Personal communication to COD
Year of publication	2022
a	13.338 ± 0.009 Å
b	13.199 ± 0.009 Å
c	23.572 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	4150 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1593
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	Yes

Version history

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