Crystallography Open Database

Information card for entry 2021442

2021441 << 2021442 >> 2021443

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Structure parameters

Chemical name	Poly[2-amino-3-carboxypyrazin-1-ium [(3-aminopyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)di-μ-chlorido-cadmium(II)] monohydrate]
Formula	C10 H12 Cd Cl2 N6 O5
Calculated formula	C10 H12 Cd Cl2 N6 O5
SMILES	[Cd]12([Cl][Cd]3([Cl]2)(Cl)(Cl)OC(=O)c2[n]3ccnc2N)OC(=O)c2[n]1ccnc2N.O=C(O)c1ncc[nH+]c1N.O.O=C(O)c1ncc[nH+]c1N.O
Title of publication	Syntheses, supramolecular networks and Hirshfeld surface and thermal analyses of two new cadmium chloride coordination polymers with an <i>N</i>,<i>O</i>-chelating ligand
Authors of publication	Bouchene, Rafika; Bouacida, Sofiane
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	2
a	7.2637 ± 0.0002 Å
b	17.7011 ± 0.0005 Å
c	24.3144 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3126.24 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
213222 (current)	2019-01-19	cif/ hkl/ Adding structures of 2021441, 2021442 via cif-deposit CGI script.	2021442.cif 2021442.hkl