Crystallography Open Database

Information card for entry 2204966

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Structure parameters

Common name	[Fe(bpy)(H~2~O)~4~](bdc)
Chemical name	catena-poly[[[tetraaquairon(II)]-μ-4,4'-bipyridine] benzene-1,4-dicarboxylate]
Formula	C18 H20 Fe N2 O8
Calculated formula	C18 H20 Fe N2 O8
SMILES	[Fe]([OH2])([OH2])([OH2])([OH2])([n]1ccc(cc1)c1cc[n](cc1)[Fe]([OH2])([OH2])([OH2])[OH2])[n]1ccc(c2ccncc2)cc1.[O-]C(=O)c1ccc(cc1)C(=O)[O-].[O-]C(=O)c1ccc(cc1)C(=O)[O-]
Title of publication	A three-dimensional hydrogen-bonded coordination framework: <i>catena</i>-poly[[[tetraaquairon(II)]-μ-4,4'-bipyridine] benzene-1,4-dicarboxylate]
Authors of publication	Halder, Gregory J.; Kepert, Cameron J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	1
Pages of publication	m113 - m114
a	6.9541 ± 0.0012 Å
b	11.465 ± 0.002 Å
c	12.059 ± 0.002 Å
α	90°
β	113.547 ± 0.003°
γ	90°
Cell volume	881.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.024
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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