Crystallography Open Database

Information card for entry 2105496

Preview

Coordinates	2105496.cif
Original IUCr paper	HTML

Structure parameters

Formula	C6 H8 Fe O8
Calculated formula	C6 H8 Fe O8
SMILES	[Fe]123([OH]C(C(=O)O1)(CC(=O)O2)CC(=O)O)([OH2])[O]1[Fe]24([OH]C(C1=O)(CC(=O)O2)CC(=O)O)([OH2])[O]1[Fe]2([OH]C(C1=[O]3)(CC(=O)O2)CC(=O)O)([OH2])[O]1[Fe]2([OH]C(C1=[O]4)(CC(=O)O2)CC(=O)O)[OH2]
Title of publication	Structure and magnetic properties of a new iron(II) citrate coordination polymer
Authors of publication	Birsa Čelič, Tadeja; Jagličič, Zvonko; Lazar, Karoly; Zabukovec Logar, Nataša
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	5
Pages of publication	490 - 495
a	5.947 ± 0.0004 Å
b	10.4021 ± 0.0005 Å
c	13.5773 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	839.91 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	0.81
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105496.cif
89533	2013-11-06	cif/ Adding structures of 2105496 via cif-deposit CGI script.	2105496.cif