Crystallography Open Database

Information card for entry 4085778

Preview

Coordinates	4085778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H116 N2 O4 Rh2 S4
Calculated formula	C89 H116 N2 O4 Rh2 S4
Title of publication	Chiral (SO)‒N‒(SO) Sulfoxide Pincer Complexes of Mg, Rh, and Ir: N‒H Activation and Selective Sulfoxide Reduction upon Ligand Coordination
Authors of publication	Locke, Harald; Herrera, Alberto; Heinemann, Frank W.; Linden, Anthony; Frieß, Sibylle; Schmid, Bernhard; Dorta, Romano
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	10
Pages of publication	1925
a	13.6511 ± 0.0016 Å
b	19.562 ± 0.002 Å
c	30.787 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	8221.4 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4085778.cif
140180	2015-07-05	cif/ Updating files of 4085777, 4085778, 4085779 Original log message: Adding full bibliography for 4085777--4085779.cif.	4085778.cif
136829	2015-05-18	cif/ Adding structures of 4085777, 4085778, 4085779 via cif-deposit CGI script.	4085778.cif