Crystallography Open Database

Information card for entry 4103153

Preview

Coordinates	4103153.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	potassium dodecafluoro-closo-dodecaborate(2-) dihydrate
Formula	B12 F12 H4 K2 O2
Calculated formula	B12 F12 H4 K2 O2
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.[K+].O.[K+].O
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	7.2955 ± 0.0002 Å
b	11.2522 ± 0.0003 Å
c	9.2269 ± 0.0002 Å
α	90°
β	103.73 ± 0.001°
γ	90°
Cell volume	735.8 ± 0.03 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178777 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31.	4103153.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 {}'	4103153.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103153.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103153.cif
26108	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103153 via cif-deposit CGI script.	4103153.cif