Crystallography Open Database

Information card for entry 4516548

Preview

Coordinates	4516548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Cl2 Cu3 N10 O3
Calculated formula	C17 H20 Cl2 Cu3 N10 O3
SMILES	c1cc[n]2n1[Cu]1([n]3ccc[nH]3)[OH]3[Cu]2(n2ccc[n]2[Cu]3(n2ccc[n]12)[n]1[nH]ccc1)OC(=O)CCl.[Cl-]
Title of publication	Reaction of Copper(II) Chloroacetate with Pyrazole. Synthesis of a One-Dimensional Coordination Polymer and Unexpected Dehydrochlorination Reaction
Authors of publication	Carlotto, Silvia; Casarin, Maurizio; Lanza, Arianna; Nestola, Fabrizio; Pandolfo, Luciano; Pettinari, Claudio; Scatena, Rebecca
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	12
Pages of publication	5910
a	8.8168 ± 0.0009 Å
b	8.9397 ± 0.0009 Å
c	16.8959 ± 0.0016 Å
α	78.816 ± 0.008°
β	78.074 ± 0.008°
γ	68.557 ± 0.009°
Cell volume	1202.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1046
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.2122
Weighted residual factors for all reflections included in the refinement	0.2324
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation probe	x-ray
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
270822 (current)	2021-11-23	cif/4: Fixing Z values and formulae	4516548.cif
231373	2019-11-22	cif/ Adding structures of 4516548 via cif-deposit CGI script.	4516548.cif