Crystallography Open Database

Information card for entry 4329493

Preview

Coordinates	4329493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H198 Cl20 Mo12 O27 P12 S8
Calculated formula	C84 H132 Cl20 Mo12 O27.006 P12 S8
Title of publication	Water-Soluble Mo3S4 Clusters Bearing Hydroxypropyl Diphosphine Ligands: Synthesis, Crystal Structure, Aqueous Speciation, and Kinetics of Substitution Reactions
Authors of publication	Manuel G. Basallote; M. Jesús Fernández-Trujillo; Jose Ángel Pino-Chamorro; Tomás F. Beltrán; Carolina Corao; Rosa Llusar; Maxim Sokolov; Cristian Vicent
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6794 - 6802
a	15.3298 ± 0.0003 Å
b	15.3298 ± 0.0003 Å
c	18.3932 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	3743.35 ± 0.13 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	7
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329493.cif
78550	2013-04-02	cif/ Adding structures of 4329493 via cif-deposit CGI script.	4329493.cif