Crystallography Open Database

Information card for entry 4338878

Preview

Coordinates	4338878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H48 Cl4 Mo3 O12 P6 S4
Calculated formula	C18 Cl4 Mo3 O12 P6 S4
Title of publication	Synthesis, crystal structure, aqueous speciation, and kinetics of substitution reactions in a water-soluble Mo3S4 cluster bearing hydroxymethyl diphosphine ligands.
Authors of publication	Algarra, Andrés G; Basallote, Manuel G.; Fernández-Trujillo, M Jesús; Guillamón, Eva; Llusar, Rosa; Segarra, M. Dolores; Vicent, Cristian
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	18
Pages of publication	7668 - 7677
a	12.6863 ± 0.0012 Å
b	12.6863 ± 0.0012 Å
c	43.813 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	6106.7 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.077
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4338878.cif
179491	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/88.	4338878.cif
116976	2014-06-14	cif/ Adding structures of 4338878 via cif-deposit CGI script.	4338878.cif