Crystallography Open Database

Information card for entry 4083178

Preview

Coordinates	4083178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H78 F6 Fe P5 Ru
Calculated formula	C78 H78 F6 Fe P5 Ru
Title of publication	Hexatriynediyl Chain Spanning Two Cp*(dppe)M Termini (M = Fe, Ru): Evidence for the Dependence of Electronic and Magnetic Couplings on the Relative Orientation of the Termini
Authors of publication	Burgun, Alexandre; Gendron, Frédéric; Sumby, Christopher J.; Roisnel, Thierry; Cador, Olivier; Costuas, Karine; Halet, Jean-François; Bruce, Michael I.; Lapinte, Claude
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	10
Pages of publication	2613
a	15.6981 ± 0.0006 Å
b	36.3877 ± 0.0013 Å
c	31.6438 ± 0.0015 Å
α	90°
β	91.638 ± 0.004°
γ	90°
Cell volume	18068.1 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.1117
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2345
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178720 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/31.	4083178.cif
115874	2014-06-05	cif/ Updating files of 4083176, 4083177, 4083178 Original log message: Adding full bibliography for 4083176--4083178.cif.	4083178.cif
113039	2014-05-08	cif/ Adding structures of 4083176, 4083177, 4083178 via cif-deposit CGI script.	4083178.cif