Crystallography Open Database

Information card for entry 1515616

Preview

Coordinates	1515616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H90 Na28 O163 Te10 W28
Calculated formula	Na16.4 O153 Te9.5 W28
SMILES	[O]12[W]34(=O)(=O)[O][W]567(=O)[O]89[W]%10%11(O7)(=O)O[W]7(=O)(=O)(O[W]2(O5)(=O)(=O)O4)O[W]([O]7[Te]18O[Te](O)O)(O%11)(=O)(=O)O[Te]12O[W]9(O6)(O%10)(=O)O[Te]4(O3)O[W]356(=O)[O]78[W]9%10(O3)(=O)O[W]8(O4)(=O)(=O)[O]3[Te]7[O]4[W]7(=O)(=O)(O[W]8(O5)(O9)(=O)O[W]4(=O)(O7)(=O)O[W]3(O8)(=O)(O%10)=O)O[Te]3(O6)O[W]45(=O)(=O)O[W]678(=O)[O]9%10[W]%11(O6)(=O)(O3)O[Te]3(O[W]%12%13(=O)(=O)[O]%14[Te]9[O]4[W](O7)(O5)(=O)(=O)O[W]%14(O%12)(=O)(=O)O[W]%10(O%11)(O%13)(O8)=O)O[W]45(=O)(O2)[O]26[W]78(=O)(O4)O[W]49(O5)(=O)O[W]25(=O)(=O)O[W]2(O7)(=O)(=O)O[W](O1)(O8)(=O)(=O)[O]2[Te]6([O]4[W](=O)(O9)(O3)(O5)=O)O[Te](O)O.[Na+].O.[Na+].[Na+].[Na+].O.O.O.O.[Na+].[Na+].O.O.[Na+].O.[Na+].O.[Na+].O.[Na+].[Na+].O.O.O.O.[Na+].O.[Na+].O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].O.O.[Na+].O.O.[Na+].O.[Na+].O.[Na+].O.[Na+].[Na+].O.O.O.[Na+].O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.[Na+].[Na+]
Title of publication	Self-assembly of a family of macrocyclic polyoxotungstates with emergent material properties
Authors of publication	Gao, Jing; Yan, Jun; Mitchell, Scott G.; Miras, Haralampos N.; Boulay, Antoine G.; Long, De-Liang; Cronin, Leroy
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1502
a	34.873 ± 0.0001 Å
b	18.6557 ± 0.0003 Å
c	27.5438 ± 0.0008 Å
α	90°
β	105.384 ± 0.004°
γ	90°
Cell volume	17277.4 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515616.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 {}'	1515616.cif
111882	2014-04-28	cif/ Adding structures of 1515612, 1515613, 1515614, 1515615, 1515616 via cif-deposit CGI script.	1515616.cif