Crystallography Open Database

Information card for entry 7007680

Preview

Coordinates	7007680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H50 Br Cl3 Fe N P Pd
Calculated formula	C37 H50 Br Cl3 Fe N P Pd
SMILES	[Pd]1([c]23[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[c]3%10C(=[N]1c1ccc(Br)cc1)C)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)Cl.ClCCl
Title of publication	Tricyclohexylphosphine-cyclopalladated ferrocenylimine complexes: synthesis, crystal structures and application in Suzuki and Heck reactions.
Authors of publication	Xu, Chen; Gong, Jun-Fang; Yue, Su-Fang; Zhu, Yu; Wu, Yang-Jie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	39
Pages of publication	4730 - 4739
a	10.118 ± 0.002 Å
b	11.126 ± 0.002 Å
c	18.05 ± 0.004 Å
α	102.98 ± 0.03°
β	93.17 ± 0.03°
γ	105.25 ± 0.03°
Cell volume	1896.1 ± 0.8 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0579
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179780 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/76.	7007680.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007680.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007680.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7007680.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007680.cif