Crystallography Open Database

Information card for entry 4348956

Preview

Coordinates	4348956.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Poly{[di(mu-aqua)bis(mu3-5-cyanoisophthalato-kO:kO':kO'') bis(mu3-hydroxido)tricopper(II)]}
Formula	C18 H12 Cu3 N2 O12
Calculated formula	C18 H12 Cu3 N2 O12
Title of publication	Designing Multifunctional 5-Cyanoisophthalate-Based Coordination Polymers as Single-Molecule Magnets, Adsorbents, and Luminescent Materials.
Authors of publication	Seco, Jose M.; Oyarzabal, Itziar; Pérez-Yáñez, Sonia; Cepeda, Javier; Rodríguez-Diéguez, Antonio
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	21
Pages of publication	11230 - 11248
a	5.7384 ± 0.0005 Å
b	9.5708 ± 0.0009 Å
c	10.0605 ± 0.0009 Å
α	65.924 ± 0.003°
β	81.885 ± 0.003°
γ	86.47 ± 0.003°
Cell volume	499.41 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0585
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
233508 (current)	2019-11-23	cif/ Adding structures of 4348956 via cif-deposit CGI script.	4348956.cif