Crystallography Open Database

Information card for entry 2241599

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Structure parameters

Chemical name	Bis{μ~2~-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)methyl]-1,2,4-triazolato}bis[aquanitratocopper(II)] dihydrate
Formula	C20 H24 Cu2 N16 O10
Calculated formula	C20 H24 Cu2 N16 O10
SMILES	c12Cn3[n](cnc3)[Cu]34([n]5c(c6[n]3cccc6)nc3Cn6[n](cnc6)[Cu]6([n]53)([n](n14)c(c1cccc[n]61)n2)[OH2])[OH2].N(=O)(=O)[O-].O.N(=O)(=O)[O-].O
Title of publication	Crystal structure of bis{μ~2~-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)methyl]-1,2,4-triazolato}bis[aquanitratocopper(II)] dihydrate
Authors of publication	Doroschuk, Roman
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	4
Pages of publication	486 - 488
a	8.8421 ± 0.0002 Å
b	8.8636 ± 0.0002 Å
c	10.5686 ± 0.0002 Å
α	70.114 ± 0.001°
β	88.6311 ± 0.001°
γ	66.765 ± 0.001°
Cell volume	709.87 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
181916 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15.	2241599.cif 2241599.hkl
178114	2016-03-11	cif/ hkl/ Adding structures of 2241599 via cif-deposit CGI script.	2241599.cif 2241599.hkl