Crystallography Open Database

Information card for entry 4112785

Preview

Coordinates	4112785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H63 K6 Mo12 O60 P3 S12
Calculated formula	K6 Mo12 O60 P3 S12
Title of publication	Polyphosphate Ions Encapsulated in Oxothiomolybdate Rings: Synthesis, Structure, and Behavior in Solution
Authors of publication	Emmanuel Cadot; Marie-José Pouet; Chantal Robert-Labarre; Charlotte du Peloux; Jérôme Marrot; Francis Sécheresse
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9127 - 9134
a	11.1863 ± 0.0002 Å
b	26.3305 ± 0.0003 Å
c	29.6214 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	8724.71 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
178898 (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 4/11/27.	4112785.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112785.cif
65198	2012-09-05	cif/ Adding structures of 4112785 via cif-deposit CGI script.	4112785.cif