Crystallography Open Database

Information card for entry 2228098

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Structure parameters

Chemical name	Bis(μ-pyridine-2,4-dicarboxylato)- κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^;κ^3^<i>O</i>^2^:<i>N</i>,<i>O</i>^2^- bis[triaquamagnesium(II)]
Formula	C14 H18 Mg2 N2 O14
Calculated formula	C14 H18 Mg2 N2 O14
SMILES	c1(cc(C(=O)[O-])ccn1)C(=O)[O]1[Mg]([OH2])([OH2])([O]2C(=O)c3cc(C(=O)[O-])cc[n]3[Mg]12([OH2])([OH2])[OH2])[OH2]
Title of publication	Bis(μ-pyridine-2,4-dicarboxylato)-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^;κ^3^<i>O</i>^2^:<i>N</i>,<i>O</i>^2^-bis[triaquamagnesium(II)]
Authors of publication	Zhang, Qing-Fu; Han, Dan-Dan; Pang, Jian-Dong; Meng, Ning-Ning
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	9
Pages of publication	m1067
a	7.9221 ± 0.0008 Å
b	12.0951 ± 0.0012 Å
c	20.2989 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1945 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181201 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/80.	2228098.cif 2228098.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2228098.cif 2228098.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228098.cif 2228098.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2228098.cif 2228098.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228098.cif 2228098.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2228098.cif 2228098.hkl
5135	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2228098 via cif-deposit CGI script.	2228098.cif