Crystallography Open Database

Information card for entry 4116309

Preview

Coordinates	4116309.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetraphenylphosphonium nonacarbonyltri(μ-hydrido)(μ~3~-methyl)trirhenate diethylether solvate
Formula	C38 H36 O10 P Re3
Calculated formula	C34 H26 O9 P Re3
SMILES	[Re]12([H][Re]4([H][Re]([H]1)([CH3]24)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	A Methyl Group Bridging on Three Metal Atoms. Solid-State and Solution Structural Characterization of the [Re3(μ-H)3(μ3-CH3)(CO)9]- Anion
Authors of publication	T. Beringhelli; G. D'Alfonso; M. Panigati; F. Porta; P. Mercandelli; M. Moret; A. Sironi
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	2307 - 2308
a	14.083 ± 0.003 Å
b	12.329 ± 0.001 Å
c	23.834 ± 0.003 Å
α	90°
β	97.36 ± 0.01°
γ	90°
Cell volume	4104.2 ± 1.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for all reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0443
Goodness-of-fit parameter for all reflections	0.942
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
178934 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/63.	4116309.cif
70921	2013-01-12	cif/ Adding structures of 4116309 via cif-deposit CGI script.	4116309.cif