Crystallography Open Database

Information card for entry 7019810

7019809 << 7019810 >> 7019811

Preview

Coordinates	7019810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C150 H345 Cu4 N12 Na O115 P4 W30
Calculated formula	C109.8 H218 Cu4 N9.4 Na O115 P4 W30
SMILES	C([N+](CCCC)(CCCC)CCCC)CCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC.N#CC.[O]12=P34[O]5[W]678(O[W]9%10%11(O[W]%12%13([O]3[W]3%14(O[W]%15%16(O[W]%171(O[W]1%18%19(O[W]%20%21(=[O][Cu]%22%23[O]%24P%25%26=[O]%18[W]%18%27(=[O][Cu]%28([O]=1)[O]=[W]1%29%30(O[W]%31%32%33(=O)[O]1P1%34=[O]%35[W]%36%37%38(O[W]%39%40(O[W](=O)([O]1%39)(=[O]%28)(O[W]1%28%39(=O)O[W]%41%42(O[W]%43%44(=O)(O[W]%45%46(=O)(O[W]%47%48(=O)(O[W]%49(=O)(O1)(O%40)O[W]1%40([O]%50([W](O[W]%50(O1)(=O)(O%41)O%28)(O%40)(=O)(O%43)O%45)P(=[O]%46%48)([O]%39%49)[O]%42%44)(O%47)=O)O%38)O[W]%35(O%36)(O%32)(=O)=[O][Cu]1([O]=[W](O[W]%28(O6)([O]%26[W](=[O][Cu]%24([O]%23%34)[O]=%33)(O[W]65(O[W](O%15)(O9)(=O)(O[W]2(O6)(O%17)(=O)O%27)[O]4%10%16)(O7)=O)(O%18)(=O)O%28)(=O)=[O]1)(=O)(O%12)([O]%20%25)O%21)[O]=%37)O%31)(O%29)=O)O%30)(=[O]%22)=O)=O)=O)(O%19)=O)(O3)=O)=O)(O%14)=O)(=O)O%11)(O%13)=O)(=O)O8)=O)=O.O.O.O.[Na+].CC#N.CCCC[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Organic-soluble lacunary {M(2)(P(2)W(15))(2)} polyoxometalate sandwiches showing a previously unseen αββα isomerism.
Authors of publication	Gabb, David; Pradeep, Chullikkattil P.; Miras, Haralampos N.; Mitchell, Scott G.; Long, De-Liang; Cronin, Leroy
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	33
Pages of publication	10000 - 10005
a	35.5081 ± 0.0016 Å
b	15.7651 ± 0.0006 Å
c	48.504 ± 0.003 Å
α	90°
β	90.826 ± 0.005°
γ	90°
Cell volume	27149 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.1503
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for significantly intense reflections	0.2491
Weighted residual factors for all reflections included in the refinement	0.2896
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179902 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/98.	7019810.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 {}'	7019810.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019810.cif
64316	2012-08-12	cif/ Adding structures of 7019806, 7019807, 7019808, 7019809, 7019810 via cif-deposit CGI script.	7019810.cif