Crystallography Open Database

Information card for entry 7026868

Preview

Coordinates	7026868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl3 Cr F6 N2 P2 Tl
Calculated formula	C18 H17 Cl3 Cr F6 N2 P2 Tl
SMILES	[Cr]1234([P](Cc5[n]1cccc5)(Cc1[n]2cccc1)c1ccccc1)[Cl][Tl]1([Cl]3)([Cl]4)[F][P](F)(F)(F)([F]1)F
Title of publication	Electrophilic activation and the formation of an unusual Tl+/Cr3+ tetranuclear ion-complex adduct.
Authors of publication	Liu, Shaofeng; Peloso, Riccardo; Pattacini, Roberto; Braunstein, Pierre
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	34
Pages of publication	7881 - 7883
a	8.9323 ± 0.0004 Å
b	12.0205 ± 0.0005 Å
c	12.8804 ± 0.0004 Å
α	72.356 ± 0.002°
β	71.627 ± 0.002°
γ	69.739 ± 0.002°
Cell volume	1201.7 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0469
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
179974 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/68.	7026868.cif
93623	2014-01-13	cif/ Adding structures of 7026867, 7026868 via cif-deposit CGI script.	7026868.cif