Crystallography Open Database

Information card for entry 7055856

Preview

Coordinates	7055856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Cu N8 O6
Calculated formula	C16 H22 Cu N8 O6
SMILES	Cc1cc2[n]([nH]1)[Cu]1([n]3c(cc(C)[nH]3)C(=O)O1)([n]1c[nH]cc1)([n]1c[nH]cc1)OC2=O.O.O
Title of publication	Effect of N ancillary ligands on the structure, nuclearity and magnetic behavior of Cu(ii)‒pyrazolecarboxylate complexes
Authors of publication	Cheng, Meiling; Sun, Lin; Han, Wei; Wang, Shen; Liu, Qi; Sun, Xiaoqiang; Xi, Haitao
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	12
Pages of publication	10504
a	8.4875 ± 0.0009 Å
b	14.7989 ± 0.0015 Å
c	8.7734 ± 0.0009 Å
α	90°
β	101.334 ± 0.002°
γ	90°
Cell volume	1080.5 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
190235 (current)	2017-01-09	cif/ Updating files of 7055856, 7055857, 7055858, 7055859 Original log message: Adding full bibliography for 7055856--7055859.cif.	7055856.cif
187780	2016-11-03	cif/ Adding structures of 7055856, 7055857, 7055858, 7055859 via cif-deposit CGI script.	7055856.cif