Crystallography Open Database

Information card for entry 4331589

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Coordinates	4331589.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	A-type trivacant alpha-Keggin ion
Chemical name	Lacunary Keggin Ion
Formula	Na15 Nb9 O62 P4
Calculated formula	Na15 Nb9 O62 P4
SMILES	[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].P1(=O)(O[Nb]234(=O)O[Nb]567(O[Nb]89(O2)(O[Nb]2%10%11(O[Nb]%12%13(O[Nb]%14(=O)([O]5=P5([O]3[Nb](O[Nb]3%15(O2)([O]5[Nb](O%14)(O%13)(OP(=O)(O3)[O-])(=O)O%15)=O)(O%10)(=O)(O1)O4)[O]9%11%12)(OP(=O)([O-])O6)O7)(O8)=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
Title of publication	Solid-State Structural Characterization of a Rigid Framework of Lacunary Heteropolyniobates
Authors of publication	Nyman, May; Celestian, Aaron J.; Parise, John B.; Holland, Gregory P.; Alam, Todd M.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	1043 - 1052
a	12.242 ± 0.002 Å
b	12.291 ± 0.003 Å
c	22.056 ± 0.004 Å
α	93.12 ± 0.03°
β	99.78 ± 0.03°
γ	119.84 ± 0.03°
Cell volume	2799.1 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.922 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289031 (current)	2024-01-11	Fixing Z values and formulae	4331589.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331589.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 {}'	4331589.cif
97722	2014-01-29	cif/ Adding structures of 4331589 via cif-deposit CGI script.	4331589.cif