Crystallography Open Database

Information card for entry 4116611

Preview

Coordinates	4116611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ca H100 N13 O134 P5 W30
Calculated formula	Ca O147 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	17.7526 ± 0.0003 Å
b	21.1054 ± 0.0004 Å
c	17.8629 ± 0.0002 Å
α	90°
β	104.505 ± 0.001°
γ	90°
Cell volume	6479.47 ± 0.18 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	0.1132
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2179
Weighted residual factors for all reflections included in the refinement	0.2382
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4116611.cif
72741	2013-01-27	cif/ Adding structures of 4116611 via cif-deposit CGI script.	4116611.cif