Crystallography Open Database

Information card for entry 2229691

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Structure parameters

Chemical name	<i>catena</i>-Poly[[zinc-bis(μ-2-sulfido-1<i>H</i>-\ benzimidazol-3-ium-5-carboxylato)-\ κ^2^<i>O</i>:<i>S</i>;κ^2^<i>S</i>:<i>O</i>] trihydrate]
Formula	C16 H16 N4 O7 S2 Zn
Calculated formula	C16 H16 N4 O7 S2 Zn
SMILES	[Zn]1([S]=C2Nc3c(N2)cc(cc3)C(=O)O[Zn][S]=C2Nc3ccc(cc3N2)C(=O)O1)(OC(=O)c1cc2c(cc1)NC(=S)N2)[S]=C1Nc2c(N1)cc(cc2)C(=O)[O-].O.O.O.O.O.O
Title of publication	<i>catena</i>-Poly[[zinc-bis(μ-2-sulfido-1<i>H</i>-benzimidazol-3-ium-5-carboxylato)-κ^2^<i>O</i>:<i>S</i>;κ^2^<i>S</i>:<i>O</i>] trihydrate]
Authors of publication	Li, Ya-Ping; Sun, Da-Jun; Zang, Hu; Han, Li-Ying; Su, Guan-Fang
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	m397
a	8.031 ± 0.001 Å
b	9.732 ± 0.003 Å
c	12.436 ± 0.007 Å
α	90°
β	96.584 ± 0.009°
γ	90°
Cell volume	965.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
181217 (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 2/22/96.	2229691.cif 2229691.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.	2229691.cif 2229691.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229691.cif 2229691.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.	2229691.cif 2229691.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229691.cif 2229691.hkl
19531	2011-05-17	hkl/2/ Adding Fobs data for the latest IUCr deposition.	2229691.cif 2229691.hkl
19158	2011-05-06	../uploads/cif-deposit/cod/cif Adding structures of 2229691 via cif-deposit CGI script.	2229691.cif