Crystallography Open Database

Information card for entry 4081531

Preview

Coordinates	4081531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H62 B Cl4 Cu2 F4 Fe2 N6 P4
Calculated formula	C77 H60 B Cl4 Cu2 F4 Fe2 N6 P4
Title of publication	A Ligand-Bridged Heterotetranuclear (Fe2Cu2) Redox System with Fc/Fc+and Radical Ion Intermediates
Authors of publication	Jana, Rajkumar; Lissner, Falk; Schwederski, Brigitte; Fiedler, Jan; Kaim, Wolfgang
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	5879
a	22.6673 ± 0.0007 Å
b	18.0003 ± 0.0007 Å
c	18.1507 ± 0.0006 Å
α	90°
β	78.516 ± 0.002°
γ	90°
Cell volume	7257.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1654
Residual factor for significantly intense reflections	0.1019
Weighted residual factors for significantly intense reflections	0.2016
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
178704 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15.	4081531.cif
89752	2013-11-10	cif/ Adding structures of 4081530, 4081531 via cif-deposit CGI script.	4081531.cif