Crystallography Open Database

Information card for entry 4116612

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Coordinates	4116612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ca H94 K5 O153 P5 W30
Calculated formula	Ca K5 O153 P5 W30
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	17.4987 ± 0.0002 Å
b	21.5054 ± 0.0003 Å
c	17.5497 ± 0.0001 Å
α	90°
β	104.808 ± 0.001°
γ	90°
Cell volume	6384.9 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
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.	4116612.cif
72742	2013-01-27	cif/ Adding structures of 4116612 via cif-deposit CGI script.	4116612.cif