Crystallography Open Database

Information card for entry 4081564

Preview

Coordinates	4081564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H172 Cu2 Fe2 N10 O12
Calculated formula	C95 H172 Cu2 Fe2 N10 O12
Title of publication	Redox-Active Ferrocene as a Tuning Functionality for Magnetic Superexchange Interactions of Bis(oxamato) Type Complexes
Authors of publication	Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas Kurt; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Hahn, Torsten; Kortus, Jens; Yéche, Nicolas; Klauss, Hans-Henning; Rüffer, Tobias
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	5988
a	13.4043 ± 0.0003 Å
b	15.4356 ± 0.0004 Å
c	24.286 ± 0.0006 Å
α	89.53 ± 0.002°
β	86.915 ± 0.002°
γ	88.074 ± 0.002°
Cell volume	5014.6 ± 0.2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0562
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
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.	4081564.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081564.cif
89758	2013-11-10	cif/ Adding structures of 4081561, 4081562, 4081563, 4081564, 4081565, 4081566, 4081567 via cif-deposit CGI script.	4081564.cif