Crystallography Open Database

Information card for entry 1531038

Preview

Coordinates	1531038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H168 Fe2 N14 P2 Si6
Calculated formula	C107 H168 Fe2 N14 P2 Si6
Title of publication	Peripheral mechanism of a carbonyl hydrosilylation catalysed by an SiNSi iron pincer complex
Authors of publication	Metsänen, Toni T.; Gallego, Daniel; Szilvási, Tibor; Driess, Matthias; Oestreich, Martin
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7143
a	11.5288 ± 0.0005 Å
b	12.5203 ± 0.0005 Å
c	21.155 ± 0.0011 Å
α	73.555 ± 0.004°
β	75.604 ± 0.004°
γ	74.65 ± 0.004°
Cell volume	2774 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1531038.cif
170961	2015-12-09	cif/ Updating files of 1531038 Original log message: Adding full bibliography for 1531038.cif.	1531038.cif
156307	2015-09-15	cif/ Adding structures of 1531038 via cif-deposit CGI script.	1531038.cif