Crystallography Open Database

Information card for entry 7013076

Preview

Coordinates	7013076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl H147.5 K4 Na24 O312 P8 Ti12 W60
Calculated formula	Cl K4 Na24 O312 P8 Ti12 W60
SMILES	[Cl-].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Ti]2345O[Ti]6789O[Ti]%10%111([O]=[W]1%12%13(O[W]%14%15(=[O]3)(O[W]3%16(=[O]2)(O[W]2%17(=[O]7)(O[W]7%18(=[O]6)(O[W](=[O]%10)(O1)(=O)(O[W]16%10(O[W]%19%20(O%12)(O[W]%12%21(O%14)(O[W]%14%22(O3)(O[W]3%23(O2)(O[W]2(O7)(O1)(=O)O[W]17(O3)(O[W]3(O%19)(O6)(O[W](O%14)(O%12)(=O)(O1)[O]73P([O]%22%23)([O]%20%21)=[O]%102)=O)=O)=O)=O)=O)=O)=O)[O]%18=P([O]48%11)([O]%16%17)[O]%13%15)=O)=O)=O)=O)=O)O[Ti]1234O[Ti]678%10O[Ti]%11%12(O1)([O]=[W]1%13%14(O[W]%15%16(=[O]7)(O[W]7%17(=[O]6)(O[W]6%18(=[O]3)(O[W]3%19(=[O]2)(O[W](=[O]%11)(O1)(=O)(O[W]12%11(O[W]%20%21(O%13)(O[W]%13%22(O%15)(O[W]%15%23(O7)(O[W]7%24(O6)(O[W]6(O3)(O1)(=O)O[W]13(O7)(=O)O[W]7(O%15)(O%13)(=O)O[W](O%20)(O2)(=O)(O1)[O]37P(=[O]%116)([O]%23%24)[O]%21%22)=O)=O)=O)=O)=O)[O]%19=P([O]48%12)([O]%17%18)[O]%14%16)=O)=O)=O)=O)=O)O[Ti]1234O[Ti]678(O[Ti]%11%12(O1)([O]=[W]1%13%14(O[W]%15%16(=[O]3)(O[W]3%17(=[O]2)(O[W]2%18(=[O]7)(O[W]7%19(=[O]6)(O[W](=[O]%11)(O1)(=O)(O[W]16%11(O[W]%20%21(O%13)(O[W]%13%22(O%15)(O[W]%15%23(O3)(O[W]3%24(O2)(O[W]2(O7)(O1)(=O)O[W]17(O3)(=O)O[W]3(O%15)(O%13)(=O)O[W](O%20)(O6)(=O)(O1)[O]73P(=[O]%112)([O]%23%24)[O]%21%22)=O)=O)=O)=O)=O)[O]%19=P([O]48%12)([O]%17%18)[O]%14%16)=O)=O)=O)=O)=O)O[Ti]1234O[Ti]678(O[Ti]%11%12(O1)([O]=[W]1%13%14(O[W]%15%16(=[O]7)(O[W]7%17(=[O]6)(O[W]6%18(=[O]3)(O[W]3%19(=[O]2)(O[W](=[O]%11)(O1)(=O)(O[W]12%11(O[W]%20%21(O%13)(O[W]%13%22(O%15)(O[W]%15%23(O7)(O[W]7%24(O6)(O[W]6(O3)(O1)(=O)O[W]13(O7)(=O)O[W]7(O%15)(O%13)(=O)O[W](O%20)(O2)(=O)(O1)[O]37P(=[O]%116)([O]%23%24)[O]%21%22)=O)=O)=O)=O)=O)[O]%19=P([O]48%12)([O]%17%18)[O]%14%16)=O)=O)=O)=O)=O)O5)O%10)O9
Title of publication	A first example of polyoxotungstate-based giant molecule. Synthesis and molecular structure of a tetrapod-shaped Ti–O–Ti bridged anhydride form of Dawson tri-titanium(IV)-substituted polyoxotungstate
Authors of publication	Sakai, Yoshitaka; Yoza, Kenji; Kato, Chika Nozaki; Nomiya, Kenji
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	18
Pages of publication	3581 - 3586
a	29.297 ± 0.002 Å
b	29.5965 ± 0.0018 Å
c	29.6362 ± 0.0018 Å
α	119.464 ± 0.001°
β	90.687 ± 0.001°
γ	115.478 ± 0.002°
Cell volume	19363 ± 2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0944
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1803
Weighted residual factors for all reflections included in the refinement	0.1977
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275161 (current)	2022-05-07	cif/7/01/30/ Replaced the 'Â¥' sequence with backslash symbols ('\') in the '_refine_ls_weighting_details' data item value in entry 7013076.	7013076.cif
275160	2022-05-07	cif/7/01/30/ Updated bibliographic information in entry 7013076.	7013076.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7013076.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7013076.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7013076.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7013076.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7013076.cif