Crystallography Open Database

Information card for entry 2008273

2008272 << 2008273 >> 2008274

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Coordinates	2008273.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	calcium hydronium decavanadate hexadecahydrate
Formula	Ca2 H38 O46 V10
Calculated formula	Ca2 H38 O46 V10
SMILES	[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O12[V]345(O[V]678([O]9%10%114[V]4(O3)(O[V]3%122%10[O]2%10%13%14[V]%15%16%17([O]3[V]9([O]%15[V]3%11%14([O]5[V]512(=O)O[V]%10(O[V]%13(O%17)(O5)(O3)=O)(O%16)(O%12)=O)O8)(O7)(O4)=O)=O)(=O)O6)=O)=O.[OH3+].[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.[OH3+]
Title of publication	Ca~2~(H~3~ O)~2~[V~10~O~28~]^.^16H~2~O
Authors of publication	Strukan, Neven; Cindrić, Marina; Kamenar, Boris
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	3
Pages of publication	291 - 293
a	9.7172 ± 0.0006 Å
b	10.2638 ± 0.0005 Å
c	10.5991 ± 0.0004 Å
α	89.996 ± 0.004°
β	102.938 ± 0.004°
γ	110.121 ± 0.004°
Cell volume	963.96 ± 0.09 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	0.048
Residual factor for significantly intense reflections	0.03
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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