Crystallography Open Database

Information card for entry 2228402

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Structure parameters

Chemical name	Poly[di-μ~2~-aqua-μ~4~-chlorido-μ~4~-(2-mercaptopyrimidine-4,6-diolato- κ^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')-disodium(I)]
Formula	C4 H7 Cl N2 Na2 O4 S
Calculated formula	C4 H7 Cl N2 Na2 O4 S
SMILES	C1(=S)NC(=O)C=C([O-])N1.O.[Cl-].[Na+].[Na+].O
Title of publication	Poly[di-μ~2~-aqua-μ~4~-chlorido-μ~4~-(2-mercaptopyrimidine-4,6-diolato-κ^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')-disodium(I)]
Authors of publication	Li, Bao; Li, Wen; Ye, Ling; Hou, Guang-Feng; Wu, Li-Xin
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	12
Pages of publication	m1546
a	16.815 ± 0.003 Å
b	6.5938 ± 0.0013 Å
c	8.8587 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	982.2 ± 0.3 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	7
Space group number	74
Hermann-Mauguin space group symbol	I m m a
Hall space group symbol	-I 2b 2
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
181205 (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 2/22/84.	2228402.cif 2228402.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.	2228402.cif 2228402.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228402.cif 2228402.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.	2228402.cif 2228402.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228402.cif 2228402.hkl
11387	2011-02-15	hkl/: Adding Reflection data for the recently deposited IUCr-originating structures.	2228402.cif 2228402.hkl
5784	2011-01-06	../uploads/cif-deposit/cod/cif Adding structures of 2228402, 2228403, 2228404, 2228405, 2228406, 2228407, 2228408, 2228409, 2228410, 2228411 via cif-deposit CGI script.	2228402.cif