Crystallography Open Database

Information card for entry 4103154

Preview

Coordinates	4103154.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	potassium dodecafluoro-closo-dodecaborate(2-) tetrahydrate
Formula	B12 F12 H8 K2 O4
Calculated formula	B12 F12 H8 K2 O4
SMILES	[B]1234([B]567([B]891([B]1%102([B]2%113([B]345(F)[B]45%11([B]%11%12%13([B]124([B]9%10%13([B]78%12([B]635%11F)F)F)F)F)F)F)F)F)F)F.O.O.O.O.[K+].[K+]
Title of publication	Latent Porosity in Potassium Dodecafluoro-closo-dodecaborate(2-). Structures and Rapid Room Temperature Interconversions of Crystalline K2B12F12, K2(H2O)2B12F12, and K2(H2O)4B12F12 in the Presence of Water Vapor
Authors of publication	Dmitry V. Peryshkov; Alexey A. Popov; Steven H. Strauss
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	13902 - 13913
a	8.3988 ± 0.0003 Å
b	8.5982 ± 0.0004 Å
c	12.7454 ± 0.0005 Å
α	98.83 ± 0.002°
β	102.056 ± 0.002°
γ	104.958 ± 0.002°
Cell volume	848.39 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0221
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4103154.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4103154.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103154.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103154.cif
26109	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103154 via cif-deposit CGI script.	4103154.cif