Crystallography Open Database

Information card for entry 4341849

Preview

Coordinates	4341849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H58 Cl10 N2 P4 Pd
Calculated formula	C64 H58 Cl10 N2 P4 Pd
SMILES	C(Cl)Cl.C(Cl)Cl.[Cl-].[Pd]12([P](C(=c3cc[nH]cc3)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C(=c1cc[nH]cc1)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.[Cl-]
Title of publication	Synthesis, Structure, and Optical Properties of Pt(II) and Pd(II) Complexes with Oxazolyl- and Pyridyl-Functionalized DPPM-Type Ligands: A Combined Experimental and Theoretical Study.
Authors of publication	Zhang, Shuanming; Pattacini, Roberto; Braunstein, Pierre; De Cola, Luisa; Plummer, Edward; Mauro, Matteo; Gourlaouen, Christophe; Daniel, Chantal
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141124111704004
a	11.7472 ± 0.0005 Å
b	18.3989 ± 0.0008 Å
c	15.4885 ± 0.0006 Å
α	90°
β	102.738 ± 0.002°
γ	90°
Cell volume	3265.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
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
179521 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/18.	4341849.cif
128249	2014-12-06	cif/ Adding structures of 4341847, 4341848, 4341849 via cif-deposit CGI script.	4341849.cif