Crystallography Open Database

Information card for entry 4112118

Preview

Coordinates	4112118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H41 Co F6 Fe4 P
Calculated formula	C49 H41 Co F6 Fe4 P
Title of publication	Properties of a Mixed-Valence (FeII)2(FeIII)2 Square Cell for Utilization in the Quantum Cellular Automata Paradigm for Molecular Electronics
Authors of publication	Jieying Jiao; Gary J. Long; Leila Rebbouh; Fernande Grandjean; Alicia M. Beatty; Thomas P. Fehlner
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17819 - 17831
a	12.7388 ± 0.0008 Å
b	14.1919 ± 0.0008 Å
c	22.0301 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3982.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.209
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
178892 (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 4/11/21.	4112118.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112118.cif
63739	2012-08-06	cif/ Adding structures of 4112118 via cif-deposit CGI script.	4112118.cif