Crystallography Open Database

Information card for entry 2241344

Preview

Coordinates	2241344.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>trans</i>-Diaquabis(1<i>H</i>-pyrazole-3-carboxylato-κ^2^<i>N</i>,<i>O</i>)copper(II) dihydrate
Formula	C8 H14 Cu N4 O8
Calculated formula	C8 H14 Cu N4 O8
SMILES	C1(=O)O[Cu]2([n]3c1cc[nH]3)([n]1c(cc[nH]1)C(=O)O2)([OH2])[OH2].O.O
Title of publication	Crystal structure of <i>trans</i>-diaquabis(1<i>H</i>-pyrazole-3-carboxylato-κ^2^<i>N</i>,<i>O</i>)copper(II) dihydrate
Authors of publication	Reinoso, Santiago; Artetxe, Beñat; Castillo, Oscar; Luque, Antonio; Gutiérrez-Zorrilla, Juan M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	m232 - m233
a	6.478 ± 0.0004 Å
b	21.5757 ± 0.001 Å
c	4.8937 ± 0.0003 Å
α	90°
β	105.856 ± 0.007°
γ	90°
Cell volume	657.96 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170461 (current)	2015-11-22	cif/ hkl/ Adding structures of 2241344 via cif-deposit CGI script.	2241344.cif