Crystallography Open Database

Information card for entry 4348952

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Coordinates	4348952.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Poly{[aquapentakis(mu3-5-cyanoisophtalato-kO:kO':k2O'',O''') tris(mu4-5-cyanoisophtalato-kO:kO':kO'':kO''') di(mu-formate-k2O,O':kO') decakis(dimethylformamide)hexagadolinium(III)] tris(dimethylformamide) trihydrate}
Formula	C113 H125 Gd6 N21 O53
Calculated formula	C104 H96 Gd6 N18 O47
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	34.967 ± 0.002 Å
b	21.6125 ± 0.0012 Å
c	41.296 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	31208 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1952
Residual factor for significantly intense reflections	0.0973
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.2389
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
233506 (current)	2019-11-23	cif/ Adding structures of 4348952 via cif-deposit CGI script.	4348952.cif