Crystallography Open Database

Information card for entry 1517168

Preview

Coordinates	1517168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 Cl3 Fe Ga O5
Calculated formula	C5 Cl3 Fe Ga O5
SMILES	Cl[Ga](Cl)([Fe](C#[O])(C#[O])(C#[O])(C#[O])C#[O])Cl
Title of publication	Gauging metal Lewis basicity of zerovalent iron complexes via metal-only Lewis pairs
Authors of publication	Braunschweig, Holger; Dewhurst, Rian D.; Hupp, Florian; Kaufmann, Christina; Phukan, Ashwini K.; Schneider, Christoph; Ye, Qing
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	4099
a	9.0504 ± 0.0017 Å
b	10.731 ± 0.002 Å
c	11.634 ± 0.004 Å
α	90°
β	92.431 ± 0.015°
γ	90°
Cell volume	1128.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0137
Residual factor for significantly intense reflections	0.0131
Weighted residual factors for significantly intense reflections	0.0273
Weighted residual factors for all reflections included in the refinement	0.0275
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517168.cif
123377	2014-09-08	cif/ Updating files of 1517166, 1517167, 1517168, 1517169, 1517170, 1517171, 1517172, 1517173, 1517174, 1517175 Original log message: Adding full bibliography for 1517166--1517175.cif.	1517168.cif
120471	2014-07-16	cif/ Adding structures of 1517166, 1517167, 1517168, 1517169, 1517170, 1517171, 1517172, 1517173, 1517174, 1517175 via cif-deposit CGI script.	1517168.cif