Crystallography Open Database

Information card for entry 4081946

4081945 << 4081946 >> 4081947

Preview

Coordinates	4081946.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Et3NH+[(CF3-PCP)Os(H)Cl2]-
Formula	C19 H23 Cl2 F12 N O Os P2
Calculated formula	C19 H23 Cl2 F12 N O Os P2
SMILES	[Os]12([P](Cc3c2c(ccc3)C[P]1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(Cl)(Cl)C#[O].[NH+](CC)(CC)CC
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	10.5341 ± 0.0002 Å
b	10.8526 ± 0.0002 Å
c	13.1145 ± 0.0003 Å
α	86.941 ± 0.001°
β	85.725 ± 0.001°
γ	67.69 ± 0.001°
Cell volume	1382.68 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0445
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4081946.cif
91815	2013-12-13	cif/ Adding structures of 4081946, 4081947, 4081948, 4081949 via cif-deposit CGI script.	4081946.cif