Crystallography Open Database

Information card for entry 4332685

Preview

Coordinates	4332685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 Cr3 Na2 O70.5 P W12
Calculated formula	C6 Cr3 Na2 O70.5 P W12
SMILES	C1=[O][Cr]234([O]5[Cr]6([O]=CO[Cr]5([O]=CO2)([OH2])(OC=[O]6)OC=[O]3)(O1)([OH2])[O]=CO4)[OH2].O=[W]1234[O]56P78=[O][W]9%10%11(O[W]%12%13(=O)O[W](=O)(O[W]%14%15(=O)([O]%167[W]7%17(=O)(O[W]%186(O2)(O[W]26(=O)([O]%198[W](=O)(O%12)(O[W]%16(=O)(O%13)(O7)O%14)(O2)O[W]%19(=O)(O6)(O%11)O[W]5(O3)(O%10)(O%18)=O)O%17)=O)O%15)O4)(O9)O1)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Recognition of Small Polar Molecules with an Ionic Crystal of α-Keggin-Type Polyoxometalate with a Macrocation
Authors of publication	Uchida, Sayaka; Kawamoto, Ryosuke; Mizuno, Noritaka
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	13
Pages of publication	5136 - 5144
a	15.324 ± 0.003 Å
b	16.398 ± 0.003 Å
c	16.788 ± 0.003 Å
α	60.391 ± 0.012°
β	70.93 ± 0.01°
γ	72.71 ± 0.02°
Cell volume	3418.7 ± 1.2 Å³
Cell temperature	213.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.922
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4332685.cif
98479	2014-01-30	cif/ Adding structures of 4332685 via cif-deposit CGI script.	4332685.cif