Crystallography Open Database

Information card for entry 4113091

Preview

Coordinates	4113091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103 H137 Cl17 N9 Sc3
Calculated formula	C34.3333 H45 Cl5.66667 N3 Sc
Title of publication	Preparation and Molecular and Electronic Structures of Iron(0) Dinitrogen and Silane Complexes and Their Application to Catalytic Hydrogenation and Hydrosilation
Authors of publication	Suzanne C. Bart; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13794 - 13807
a	18.3719 ± 0.0018 Å
b	16.5295 ± 0.0014 Å
c	37.716 ± 0.004 Å
α	90°
β	95.918 ± 0.004°
γ	90°
Cell volume	11392.5 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1388
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113091.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113091.cif
65511	2012-09-05	cif/ Adding structures of 4113091 via cif-deposit CGI script.	4113091.cif