Crystallography Open Database

Information card for entry 4314818

Preview

Coordinates	4314818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 Cl4 Fe N2 O4
Calculated formula	C17 H13 Cl4 Fe N2 O4
SMILES	c1n(cc[n+]1c1cccc(c1)C(=O)O)c1cccc(c1)C(=O)O.[Cl-][Fe](Cl)(Cl)Cl
Title of publication	Synthesis of a Zinc(II) Imidazolium Dicarboxylate Ligand Metal-Organic Framework (MOF): a Potential Precursor to MOF-Tethered N-Heterocyclic Carbene Compounds
Authors of publication	Rachel S. Crees; Marcus L. Cole; Lyall R. Hanton; Christopher J. Sumby
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1712 - 1719
a	14.693 ± 0.003 Å
b	19.809 ± 0.004 Å
c	7.357 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2141.3 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.2239
Weighted residual factors for all reflections included in the refinement	0.2249
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179228 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/48.	4314818.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314818.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314818.cif
7961	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314818 via cif-deposit CGI script.	4314818.cif