Crystallography Open Database

Information card for entry 4081947

4081946 << 4081947 >> 4081948

Preview

Coordinates	4081947.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(CF3-PCP)Os(CO)2Cl
Formula	C14 H7 Cl F12 O2 Os P2
Calculated formula	C14 H7 Cl F12 O2 Os P2
SMILES	[Os]12(Cl)([P](Cc3c2c(ccc3)C[P]1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C#[O])C#[O]
Title of publication	Acceptor Pincer Chemistry of Osmium: Catalytic Alkane Dehydrogenation by (CF3PCP)Os(cod)(H)
Authors of publication	Gruver, Brian C.; Adams, Jeramie J.; Arulsamy, Navamoney; Roddick, Dean M.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6468
a	7.8601 ± 0.0001 Å
b	18.9706 ± 0.0002 Å
c	26.9778 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4022.68 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178708 (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 4/08/19.	4081947.cif
91815	2013-12-13	cif/ Adding structures of 4081946, 4081947, 4081948, 4081949 via cif-deposit CGI script.	4081947.cif