Crystallography Open Database

Information card for entry 7110483

Preview

Coordinates	7110483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H50 Mo8 N12 Na Ni2 O45 P V8
Calculated formula	C12 H48 Mo8 N12 Na Ni2 O45 P V8
SMILES	[Mo]123([O]4[V]567([O]8[Mo]9([O]%10[V]%11%12([O]%13[Mo]%14%15(O9)(=O)[O]=P9(O6)O[V]6%16%17([O]2[V]24(=O)[O]%16[Mo]4(O[Mo]%16([O]%12[V]8%10(=O)[O]5%16)(O[Mo]58([O]%11[V]%10%13(=O)[O]5[V]5([O]%14%10)([O]%10[Mo]([O]6[V]6%10([O]5[Mo](O%15)(O3)(=O)[O]%176)=O)(O4)(O8)=O)=O)(=O)O9)=O)([O]72)=O)=O)=O)(O1)=O)=O)=O.[Na+].O.[Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[Ni]123([NH2]CC[NH2]3)([NH2]CC[NH2]1)[NH2]CC[NH2]2
Title of publication	[MoV2MoVI6VIV8O40(PO4)]5−: the first polyanion with a tetra-capped Keggin structure
Authors of publication	Xu, Yan; Zhu, Hao-Guo; Cai, Hu; You, Xiao-Zeng
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	9
Pages of publication	787
a	15.829 ± 0.002 Å
b	15.829 ± 0.002 Å
c	28.712 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	7194 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	9
Space group number	95
Hermann-Mauguin space group symbol	P 43 2 2
Hall space group symbol	P 4cw 2c
Residual factor for all reflections	0.1103
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for all reflections	0.2256
Weighted residual factors for significantly intense reflections	0.1987
Goodness-of-fit parameter for all reflections	1.161
Goodness-of-fit parameter for significantly intense reflections	1.299
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
180218 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/04.	7110483.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110483.cif
95249	2014-01-28	cif/ Adding structures of 7110483 via cif-deposit CGI script.	7110483.cif