Crystallography Open Database

Information card for entry 4343456

Preview

Coordinates	4343456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H53 Cu6 Fe3 N12 O0.5
Calculated formula	C56 H53 Cu6 Fe3 N12 O0.5
Title of publication	1,1'-Bis(pyrazol-3-yl)ferrocene: A Clip Ligand That Forms Supramolecular Aggregates and Prismatic Hexanuclear Coinage Metal Complexes.
Authors of publication	Veronelli, Mattia; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	14
Pages of publication	6917 - 6927
a	13.6532 ± 0.0003 Å
b	14.9651 ± 0.0004 Å
c	25.3487 ± 0.0006 Å
α	78.853 ± 0.002°
β	85.338 ± 0.002°
γ	84.749 ± 0.002°
Cell volume	5049.5 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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	0.0426
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0745
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4343456.cif
154616	2015-09-06	cif/ Updating files of 4343454, 4343455, 4343456, 4343457 Original log message: Adding full bibliography for 4343454--4343457.cif.	4343456.cif
139721	2015-06-28	cif/ Adding structures of 4343454, 4343455, 4343456, 4343457 via cif-deposit CGI script.	4343456.cif