Crystallography Open Database

Information card for entry 4119583

4119582 << 4119583 >> 4119584

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Coordinates	4119583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 O23.13 S4 Sc3
Calculated formula	C14 H16 O23.128 S4 Sc3
Title of publication	H3O2 Bridging Ligand in a Metal-Organic Framework. Insight into the Aqua-Hydroxo\λeftarrow\ρightarrowHydroxyl Equilibrium: A Combined Experimental and Theoretical Study
Authors of publication	Richard F. D'Vries; Victor A. de la Peña-O'Shea; Natalia Snejko; Marta Iglesias; Enrique Gutiérrez-Puebla; M. Angeles Monge
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5782 - 5792
a	7.5148 ± 0.0012 Å
b	9.527 ± 0.0015 Å
c	10.2296 ± 0.0016 Å
α	69.198 ± 0.002°
β	85.365 ± 0.003°
γ	82.458 ± 0.003°
Cell volume	678.25 ± 0.19 Å³
Cell temperature	571 ± 2 K
Ambient diffraction temperature	571 ± 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	0.0441
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
178966 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119583.cif
103743	2014-03-06	cif/ Adding structures of 4119583 via cif-deposit CGI script.	4119583.cif