Crystallography Open Database

Information card for entry 4121107

Preview

Coordinates	4121107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H43 Cl N O2 P2 Re
Calculated formula	C25 H43 Cl N O2 P2 Re
SMILES	[Re]12(Cl)([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
Title of publication	Activation of Nitriles by Metal Ligand Cooperation. Reversible Formation of Ketimido- and Enamido-Rhenium PNP Pincer Complexes and Relevance to Catalytic Design
Authors of publication	Matthias Vogt; Alexander Nerush; Mark A. Iron; Gregory Leitus; Yael Diskin-Posner; Linda J. W. Shimon; Yehoshoa Ben-David; David Milstein
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17004 - 17018
a	14.6158 ± 0.0002 Å
b	12.1609 ± 0.0002 Å
c	16.1492 ± 0.0002 Å
α	90°
β	101.062 ± 0.001°
γ	90°
Cell volume	2817.05 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0398
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4121107.cif
107282	2014-03-18	cif/ Adding structures of 4121107 via cif-deposit CGI script.	4121107.cif