Crystallography Open Database

Information card for entry 4121197

Preview

Coordinates	4121197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 Cl4 Cr2 N O6 Pd
Calculated formula	C29 H21 Cl4 Cr2 N O6 Pd
SMILES	[c]123[cH]4[cH]5[cH]6[cH]7[c]81C(C(=C2)C)[Pd]12(C(=O)[Cr]3456782(C#[O])C#[O])[c]23[cH]4[cH]5[cH]6[cH]7[c]2(c2cccc[n]12)[Cr]34567(C#[O])(C#[O])C#[O].C(Cl)Cl.C(Cl)Cl
Title of publication	Hemichelation, a Way To Stabilize Electron-Unsaturated Complexes: The Case of T-Shaped Pd and Pt Metallacycles.
Authors of publication	Christophe Werlé; Corinne Bailly; Lydia Karmazin-Brelot; Xavier-Frédéric Le Goff; Louis Ricard; Jean-Pierre Djukic
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17839 - 17852
a	16.4518 ± 0.0006 Å
b	15.2154 ± 0.0006 Å
c	24.1031 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6033.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0658
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121197.cif
107376	2014-03-18	cif/ Adding structures of 4121197 via cif-deposit CGI script.	4121197.cif