Crystallography Open Database

Information card for entry 4336944

Preview

Coordinates	4336944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H106 Fe7 N O68 S2
Calculated formula	C42 H66 Fe7 N O68 S2
Title of publication	Heptanuclear Antiferromagnetic Fe(III)-d-(-)-Quinato Assemblies with an S= 3/2 Ground State-pH-Specific Synthetic Chemistry, Spectroscopic, Structural, and Magnetic Susceptibility Studies
Authors of publication	M. Menelaou; E. Vournari; V. Psycharis; C. P. Raptopoulou; A. Terzis; V. Tangoulis; Y. Sanakis; C. Mateescu; A. Salifoglou
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13849 - 13860
a	16.2964 ± 0.0003 Å
b	16.2964 ± 0.0003 Å
c	18.6865 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	4297.76 ± 0.13 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	182
Hermann-Mauguin space group symbol	P 63 2 2
Hall space group symbol	P 6c 2c
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179472 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/69.	4336944.cif
103009	2014-02-25	cif/ Adding structures of 4336944 via cif-deposit CGI script.	4336944.cif