Crystallography Open Database

Information card for entry 7113845

Preview

Coordinates	7113845.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Mo2(DAniF)2)2Cl4(PF6)
Formula	C60 H60 Cl4 F6 Mo4 N8 O8 P
Calculated formula	C60 H60 Cl4 F6 Mo4 N8 O8 P
Title of publication	A mixed-valence compound with one unpaired electron delocalized over four molybdenum atoms in a cyclic tetranuclear ion
Authors of publication	Cotton, F. Albert; Liu, Chun Y.; Murillo, Carlos A.; Wang, Xiaoping
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	17
Pages of publication	2190 - 2191
a	10.8175 ± 0.0008 Å
b	13.0151 ± 0.001 Å
c	14.2603 ± 0.001 Å
α	69.115 ± 0.001°
β	68.231 ± 0.001°
γ	67.478 ± 0.001°
Cell volume	1667.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103896
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
209727 (current)	2018-08-15	cif/7/ Updating bibliography in entries 7103895-7103895, 7113844-7113845. Marking entries 7113844-7113845 as duplicates of entries 7103895-7103895.	7113845.cif
180252	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38.	7113845.cif
115307	2014-06-02	cif/ Adding structures of 7113844, 7113845 via cif-deposit CGI script.	7113845.cif