Crystallography Open Database

Information card for entry 4067815

Preview

Coordinates	4067815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H67 F12 Mo2 N1.5 O0.25 P6
Calculated formula	C73 H66.5 F12 Mo2 N1.5 O0.25 P6
Title of publication	Orbital Symmetry Control of Electronic Coupling in a Symmetrical, All-Carbon-Bridged “Mixed Valence” Compound: Synthesis, Spectroscopy, and Electronic Structure of [{Mo(dppe)(η-C7H7)}2(μ-C4)]n+(n= 0, 1, or 2)
Authors of publication	Fitzgerald, Emma C.; Brown, Neil J.; Edge, Ruth; Helliwell, Madeleine; Roberts, Hannah N.; Tuna, Floriana; Beeby, Andrew; Collison, David; Low, Paul J.; Whiteley, Mark W.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	157
a	58.826 ± 0.003 Å
b	11.7374 ± 0.0009 Å
c	19.7396 ± 0.0011 Å
α	90°
β	97.174 ± 0.005°
γ	90°
Cell volume	13522.8 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1306
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	0.877
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4067815.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067815.cif
37991	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067815 via cif-deposit CGI script.	4067815.cif