Crystallography Open Database

Information card for entry 4321423

Preview

Coordinates	4321423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H35.5 Fe3 N13 O32.75
Calculated formula	C30 H15 Fe3 N13 O32.75
Title of publication	Synthesis and Structural, Spectroscopic, and Magnetic Characterization of (NH4)[Fe3(μ3-OH)(H2L)3(HL)3] (H3L = Orotic Acid) Presenting Two Novel Metal-Binding Modes of the Orotate Ligand: The Case of a Spin-Frustrated System
Authors of publication	Catherine P. Raptopoulou; Vaslis Tangoulis; Vassilis Psycharis
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4452 - 4459
a	14.813 ± 0.007 Å
b	14.813 ± 0.007 Å
c	15.084 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	2866 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
179317 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/14.	4321423.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321423.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321423.cif
18793	2011-05-04	../uploads/cif-deposit/cod/cif Adding structures of 4321423 via cif-deposit CGI script.	4321423.cif