Crystallography Open Database

Information card for entry 2238783

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Structure parameters

Chemical name	Bis(μ-hydroxido-κ^2^<i>O</i>:<i>O</i>)bis[bis(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)iron(III)] dihydrate
Formula	C28 H22 Fe2 N4 O20
Calculated formula	C28 H22 Fe2 N4 O20
SMILES	c12ccc(c[n]2[Fe]23([n]4c(C(=O)O2)ccc(c4)C(=O)O)(OC1=O)[OH][Fe]12([n]4c(ccc(c4)C(=O)O)C(=O)O2)([n]2c(ccc(c2)C(=O)O)C(=O)O1)[OH]3)C(=O)O.O.O
Title of publication	Bis(μ-hydroxido-κ^2^<i>O</i>:<i>O</i>)bis[bis(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)iron(III)] dihydrate
Authors of publication	Cao, Wenhai
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	m625
a	7.613 ± 0.0007 Å
b	14.2716 ± 0.0014 Å
c	16.2594 ± 0.0013 Å
α	90°
β	114.556 ± 0.004°
γ	90°
Cell volume	1606.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238783.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238783.cif
91199	2013-12-09	cif/ Adding structures of 2238783 via cif-deposit CGI script.	2238783.cif