Crystallography Open Database

Information card for entry 4116616

Preview

Coordinates	4116616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H96 N12 O134 P5 W30 Y
Calculated formula	O146 P5 W30 Y
Title of publication	Slow Proton Exchange in Aqueous Solution. Consequences of Protonation and Hydration within the Central Cavity of Preyssler Anion Derivatives, [\|M(H2O)\|@P5W30O110]n-
Authors of publication	Kee-Chan Kim; Michael T. Pope; Gennaro J. Gama; Michael H. Dickman
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	11164 - 11170
a	17.5255 ± 0.0001 Å
b	21.0554 ± 0.0002 Å
c	35.5201 ± 0.0003 Å
α	90°
β	104.142 ± 0.001°
γ	90°
Cell volume	12709.9 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178937 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/66.	4116616.cif
72746	2013-01-27	cif/ Adding structures of 4116616 via cif-deposit CGI script.	4116616.cif