Crystallography Open Database

Information card for entry 7023242

Preview

Coordinates	7023242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H44 Mo3 N2 O8 P4 S12
Calculated formula	C20 H44 Mo3 N2 O8 P4 S12
SMILES	[Mo]123([S]4[Mo]56(S1)(S[Mo]14(S2)([S]=P(S1)(OCC)OCC)[S]=P(S6)(OCC)OCC)[S]=P(S5)(OCC)OCC)([S]=P(S3)(OCC)OCC)[n]1cccnc1
Title of publication	Tungsten and molybdenum incomplete cuboidal clusters; kinetico-mechanistic studies and association in dimers.
Authors of publication	Hernandez-Molina, Rita; Gushchin, Artem; González-Platas, Javier; Martínez, Manuel; Rodríguez, Carlos; Vicent, Cristian
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	42
Pages of publication	15016 - 15027
a	13.8738 ± 0.0012 Å
b	14.0031 ± 0.0008 Å
c	14.1787 ± 0.0012 Å
α	109.182 ± 0.007°
β	109.922 ± 0.008°
γ	106.909 ± 0.007°
Cell volume	2179.8 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179937 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/32.	7023242.cif
90478	2013-11-17	cif/ Adding structures of 7023242, 7023243, 7023244, 7023245 via cif-deposit CGI script.	7023242.cif