Crystallography Open Database

Information card for entry 4113120

Preview

Coordinates	4113120.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound DL098
Formula	C54 H198 K N9 Na2 O168 W36
Calculated formula	C51 H115.5 K N8.5 Na2 O167.8 W36
SMILES	[K+].O.O.O.O=[W]1234O[W]567(=O)[O]1[W]1(O5)(O3)(=O)O[W]35(O6)(=O)O[W]689(O[W]%10%11(O7)(O[W]7%12(O2)([O]%11[W]2%11([O]36[W](O[W]36(O1)(O[W](O4)(=O)(O7)(O[W]1(O3)(=O)(=O)O[W]347(=O)O[W]%13%14(O1)([O]7[W]17%15(=O)O[W]%16%17([O]%18%15[W]%15%19(O%17)(O[W]%18(O1)(O%16)(=O)O[W]1%16%17([O]7[W](O[W]7(=O)(=O)(O[W]%18%20%21(O[W]%22%23%24(O[W](O%10)(O%12)(=O)(=O)O[W]%10%12(O%22)([O]%24[W]%22%24%25(=O)O[W]%26%27([O]%28%25[W]%25%29(O%27)(O[W]%28(O%22)(O%26)(=O)O[W]([O]%18%24)(O[W]%18%22(O%29)(O[W]%24(O%10)(O%25)(=O)O[W](O%23)([O]%18%24)(O%22)(=O)O%20)=O)(=O)(O7)O%21)=O)(=O)O%12)=O)=O)=O)O%16)(=O)(O4)(O[W]47(O3)(O[W]3(O%13)(O%15)(O[W](O%19)([O]43)(=O)(O7)O1)=O)=O)O%17)=O)=O)(=O)O%14)=O)[O]26)=O)(O5)(O8)(=O)O%11)(O9)=O)=O)=O)=O.[Na+].O.O.OCC[NH+](CCO)CCO.OCC[NH+](CCO)CCO.C(CO)[NH+](CCO)CCO.C([NH+](CCO)CCO)CO.C(CO)[NH+](CCO)CCO.OCC[NH+](CCO)CCO.O.O.O.O.O.O.OCC[NH+](CCO)CCO.[Na+].OCC[NH+](CCO)CCO.OCC[NH+](CCO)CCO.O.O.O.O.O.O.O.O.O.O
Title of publication	A High-Nuclearity "Celtic-Ring" Isopolyoxotungstate, [H12W36O120]12-, That Captures Trace Potassium Ions
Authors of publication	De-Liang Long; Hamera Abbas; Paul Kögerler; Leroy Cronin
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13880 - 13881
a	27.6536 ± 0.0012 Å
b	35.0945 ± 0.0013 Å
c	20.6 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	19992.1 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1475
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178902 (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 4/11/31.	4113120.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 {}'	4113120.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113120.cif
65541	2012-09-05	cif/ Adding structures of 4113120 via cif-deposit CGI script.	4113120.cif