Crystallography Open Database

Information card for entry 4079212

Preview

Coordinates	4079212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H80 Mo2 P4 Si2
Calculated formula	C87 H80 Mo2 P4 Si2
Title of publication	Synthesis, Redox Chemistry, and Electronic Structure of the Butadiynyl and Hexatriynyl Complexes [Mo{(C≡C)nC≡CR}(L2)(η-C7H7)]z+(n= 1, 2;z= 0, 1; R = SiMe3, H; L2= 2,2′-bipyridine, Ph2PCH2CH2PPh2)
Authors of publication	Roberts, Hannah N.; Brown, Neil J.; Edge, Ruth; Fitzgerald, Emma C.; Ta, Yien T.; Collison, David; Low, Paul J.; Whiteley, Mark W.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	17
Pages of publication	6322
a	13.161 ± 0.005 Å
b	16.167 ± 0.005 Å
c	17.75 ± 0.005 Å
α	90 ± 0.005°
β	99.998 ± 0.005°
γ	90 ± 0.005°
Cell volume	3719 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
178681 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/92.	4079212.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079212.cif
72357	2013-01-21	cif/ Adding structures of 4079212, 4079213, 4079214 via cif-deposit CGI script.	4079212.cif